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1hni

STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION

Method: X-RAY DIFFRACTION Dmax: 112.8 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66)

Human immunodeficiency virus 1

UniProt P03366

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 599–1156 Not recorded HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51) × 1 （P03367） AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 2.80 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 1HNI Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1AJV HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC SULFAMIDE INHIBITOR AHA006 Deposited 1997-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；277 K；CRYSTALLIZATION WAS PERFORMED BY VAPOR DIFFUSION. PROTEASE (2 MG/ML) AND INHIBITOR (40 MM IN DMSO) WAS MIXED IN A RATIO OF 1:1 AND SUBJECTED TO COCRYSTALLIZATION. DROPS CONSISTING OF 5 MICROLITERS OF THE PROTEASE-INHIBITOR MIXTURE PLUS 5 MICROLITERS OF THE CRYSTALLIZATION BUFFER (50 MM MES PH 5.5, 0.4 M NACL AND 0.02% (W/V) NAN3) WERE EQUILIBRATED AGAINST THE SAME BUFFER AT 4 DEGREES C., vapor diffusion, temperature 277K
Resolution 2.00 Å R-free 0.247
1AJX HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC UREA INHIBITOR AHA001 Deposited 1997-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded AH1 AHA001 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；277 K；CRYSTALLIZATION WAS PERFORMED BY VAPOR DIFFUSION. PROTEASE (2 MG/ML) AND INHIBITOR (40 MM IN DMSO) WAS MIXED IN A RATIO OF 1:1 AND SUBJECTED TO COCRYSTALLIZATION. DROPS CONSISTING OF 5 MICROLITERS OF THE PROTEASE-INHIBITOR MIXTURE PLUS 5 MICROLITERS OF THE CRYSTALLIZATION BUFFER (50 MM MES PH 5.5, 0.4 M NACL AND 0.02% (W/V) NAN3) WERE EQUILIBRATED AGAINST THE SAME BUFFER AT 4 DEGREES C., vapor diffusion, temperature 277K
Resolution 2.00 Å R-free 0.237
1AXA ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT Deposited 1997-10-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：A28S Mutation：A28S U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.8
Resolution 2.00 Å
1BQM HIV-1 RT/HBY 097 Deposited 1998-08-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1154（556 aa）
Chain B 599–1028（430 aa）
Mutation：C280S Mutation：C280S HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.8
Resolution 3.10 Å R-free 0.362
1BQN TYR 188 LEU HIV-1 RT/HBY 097 Deposited 1998-08-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1156（558 aa）
Chain B 599–1028（430 aa）
Mutation：Y188L, C280S Mutation：Y188L, C280S HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.8
Resolution 3.30 Å R-free 0.362
1D4H HIV-1 Protease in complex with the inhibitor BEA435 Deposited 1999-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAMIDE (2-HYDROXY-INDAN-1-YL)-AMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；sodium chloride, MES, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.81 Å R-free 0.231
1D4I HIV-1 protease in complex with the inhibitor BEA425 Deposited 1999-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；sodium chloride, MES, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.81 Å R-free 0.228
1D4J HIV-1 protease in complex with the inhibitor MSL370 Deposited 1999-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；sodium chloride, MES, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.81 Å R-free 0.229
1DLO HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 1996-04-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1154（556 aa）
Chain B 599–1025（427 aa）
Mutation：C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å R-free 0.336
1DW6 Structural and kinetic analysis of drug resistant mutants of HIV-1 protease Deposited 2000-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 501–599（99 aa）
Chain D 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, L90M, C95A Mutation：Q7K, L33I, L63I, C67A, L90M, C95A 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%, SATURATED AMMONIUM SULPHAT25-50%, PROTEIN 2-5 MG/MLE , VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.88 Å R-free 0.249
1EBK Structural and kinetic analysis of drug resistant mutants of HIV-1 protease Deposited 2000-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain D 69–167（99 aa） Fragment：FRAGMENT 69-167
Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%, SATURATED AMMONIUM SULPHATE (25-50%), PROTEIN 2-5 MG/ML, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.06 Å R-free 0.306
1EBK Structural and kinetic analysis of drug resistant mutants of HIV-1 protease Deposited 2000-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain F 69–167（99 aa） Fragment：FRAGMENT 69-167
Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%, SATURATED AMMONIUM SULPHATE (25-50%), PROTEIN 2-5 MG/ML, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.06 Å R-free 0.306
1EBW HIV-1 protease in complex with the inhibitor BEA322 Deposited 2000-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain B 69–167（99 aa） Fragment：FRAGMENT 69-167
Not recorded BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.4 M Sodium chloride, 0.05 M MES, 0.02 % (W/V) sodium azide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.81 Å R-free 0.219
1EBY HIV-1 protease in complex with the inhibitor BEA369 Deposited 2000-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain B 69–167（99 aa） Fragment：FRAGMENT 69-167
Not recorded BEB N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.4 M Sodium chloride, 0.05 M MES, 0.02 % (W/V) sodium azide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.29 Å R-free 0.205
1EBZ HIV-1 protease in complex with the inhibitor BEA388 Deposited 2000-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain B 69–167（99 aa） Fragment：FRAGMENT 69-167
Not recorded BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.4 M Sodium chloride, 0.05 M MES, 0.02 % (W/V) sodium azide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.01 Å R-free 0.208
1EC0 HIV-1 protease in complex with the inhibitor bea403 Deposited 2000-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain B 69–167（99 aa） Fragment：FRAGMENT 69-167
Not recorded BED N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.4 M Sodium chloride, 0.05 M MES, 0.02 % (W/V) sodium azide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.79 Å R-free 0.222
1EC1 HIV-1 protease in complex with the inhibitor BEA409 Deposited 2000-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain B 69–167（99 aa） Fragment：FRAGMENT 69-167
Not recorded BEE N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.4 M Sodium chloride, 0.05 M MES, 0.02 % (W/V) sodium azide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.10 Å R-free 0.236
1EC2 HIV-1 protease in complex with the inhibitor BEA428 Deposited 2000-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain B 69–167（99 aa） Fragment：FRAGMENT 69-167
Not recorded BEJ N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.4 M Sodium chloride, 0.05 M MES, 0.02 % (W/V) sodium azide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.00 Å R-free 0.245
1EC3 HIV-1 protease in complex with the inhibitor MSA367 Deposited 2000-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：FRAGMENT 69-167
Chain B 69–167（99 aa） Fragment：FRAGMENT 69-167
Not recorded MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.4 M Sodium chloride, 0.05 M MES, 0.02% (W/V) sodium azide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.260
1EET HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH THE INHIBITOR MSC204 Deposited 2000-02-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1155（557 aa） Fragment：RESIDUES 1-557
Chain B 599–1025（427 aa） Fragment：RESIDUES 1001-1427
Mutation：E478Q BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；294 K；Ammonium Sulfate, Potassium chloride, HEPES, Magnesium Chloride , pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 2.73 Å R-free 0.271
1EET HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH THE INHIBITOR MSC204 Deposited 2000-02-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 599–1155（557 aa） Fragment：RESIDUES 1-557
Chain B 599–1025（427 aa） Fragment：RESIDUES 1001-1427
Mutation：E478Q BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；294 K；Ammonium Sulfate, Potassium chloride, HEPES, Magnesium Chloride , pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 2.73 Å R-free 0.271
1HBV A CHECK ON RATIONAL DRUG DESIGN. CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A NOVEL GAMMA-TURN MIMETIC Deposited 1995-03-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded GAN 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å
1HEF The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations Deposited 1992-09-21 Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain E 69–167（99 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.20 Å
1HEG The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations Deposited 1992-09-21 Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 69–167（99 aa）
Not recorded PSI methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.20 Å
1HIH COMPARATIVE ANALYSIS OF THE X-RAY STRUCTURES OF HIV-1 AND HIV-2 PROTEASES IN COMPLEX WITH CGP 53820, A NOVEL PSEUDOSYMMETRIC INHIBITOR Deposited 1995-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded BME BETA-MERCAPTOETHANOL × 2 C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.20 Å
1HMV THE STRUCTURE OF UNLIGANDED REVERSE TRANSCRIPTASE FROM THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 1994-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa）
Chain B 168–607（440 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.20 Å R-free 0.297
1HMV THE STRUCTURE OF UNLIGANDED REVERSE TRANSCRIPTASE FROM THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 1994-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 168–727（560 aa）
Chain D 168–607（440 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.20 Å R-free 0.297
1HMV THE STRUCTURE OF UNLIGANDED REVERSE TRANSCRIPTASE FROM THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 1994-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 168–727（560 aa）
Chain F 168–607（440 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.20 Å R-free 0.297
1HMV THE STRUCTURE OF UNLIGANDED REVERSE TRANSCRIPTASE FROM THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 1994-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain G 168–727（560 aa）
Chain H 168–607（440 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.20 Å R-free 0.297
1HNV STRUCTURE OF HIV-1 RT(SLASH)TIBO R 86183 COMPLEX REVEALS SIMILARITY IN THE BINDING OF DIVERSE NONNUCLEOSIDE INHIBITORS Deposited 1995-03-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1156（558 aa）
Chain B 599–1025（427 aa）
Not recorded TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.00 Å R-free 0.356
1HOS INHIBITION OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE BY A C2-SYMMETRIC PHOSPHINATE SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS Deposited 1993-04-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINIC ACID × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å
1HPS RATIONAL DESIGN, SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS OF A HYDROXYETHYLENE-BASED HIV-1 PROTEASE INHIBITOR CONTAINING A HETEROCYCLIC P1'-P2' AMIDE BOND ISOSTERE Deposited 1994-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded RUN 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å
1HPZ HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 2000-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1158（560 aa） Fragment：P66 SUBUNIT
Chain B 599–1028（430 aa） Fragment：P51 SUBUNIT
Mutation：K103N, C280S Mutation：K103N, C280S AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；Bis-Tris.propane, ammoniun sulfate, glycerol, PEG 8000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.343
1HQE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 2000-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：K103N, C280S Mutation：K103N, C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；Bis-Tris.propane, ammoniun sulfate, glycerol, PEG 8000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.70 Å R-free 0.331
1HQU HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 2000-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：K103N, C280S Mutation：K103N, C280S HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；BIS-TRIS.PROPANE, AMMONIUN SULFATE, GLYCEROL, PEG 8000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.70 Å R-free 0.345
1HRH CRYSTAL STRUCTURE OF THE RIBONUCLEASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE Deposited 1991-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 594–729（136 aa）
Chain B 594–729（136 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.40 Å
1HTE X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE Deposited 1994-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded G23 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å
1HTF X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE Deposited 1994-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded G26 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHENYLETHYL)AMIDE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.20 Å
1HTG X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE Deposited 1994-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded G37 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å
1HVK INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE Deposited 1994-01-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å
1HVU HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE COMPLEXED WITH A 33-BASE NUCLEOTIDE RNA PSEUDOKNOT Deposited 1998-06-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 599–1152（554 aa）
Chain B 603–1025（423 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 4.75 Å R-free 0.413
1HVU HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE COMPLEXED WITH A 33-BASE NUCLEOTIDE RNA PSEUDOKNOT Deposited 1998-06-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain D 599–1152（554 aa）
Chain E 603–1025（423 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 4.75 Å R-free 0.413
1HVU HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE COMPLEXED WITH A 33-BASE NUCLEOTIDE RNA PSEUDOKNOT Deposited 1998-06-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain G 599–1152（554 aa）
Chain H 603–1025（423 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 4.75 Å R-free 0.413
1HVU HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE COMPLEXED WITH A 33-BASE NUCLEOTIDE RNA PSEUDOKNOT Deposited 1998-06-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein–RNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain J 599–1152（554 aa）
Chain K 603–1025（423 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 4.75 Å R-free 0.413
1HYS CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH A POLYPURINE TRACT RNA:DNA Deposited 2001-01-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 168–720（553 aa） Fragment：P66
Chain B 168–592（425 aa） Fragment：P51
Mutation：C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；297 K；ammonium sulfate, cacodylate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 3.00 Å R-free 0.316
1IKV K103N Mutant HIV-1 Reverse Transcriptase in Complex with Efivarenz Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：K103N, E478Q Mutation：K103N EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；ammonium sulphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 3.00 Å R-free 0.294
1IKV K103N Mutant HIV-1 Reverse Transcriptase in Complex with Efivarenz Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：K103N, E478Q Mutation：K103N EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；ammonium sulphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 3.00 Å R-free 0.294
1IKW Wild Type HIV-1 Reverse Transcriptase in Complex with Efavirenz Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：E478Q EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；ammonium sulphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 3.00 Å R-free 0.272
1IKW Wild Type HIV-1 Reverse Transcriptase in Complex with Efavirenz Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：E478Q EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；ammonium sulphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 3.00 Å R-free 0.272
1IKX K103N Mutant HIV-1 Reverse Transcriptase in Complex with the Inhibitor PNU142721 Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：K103N, E478Q Mutation：K1103N PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；Ammonium sulphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.80 Å R-free 0.274
1IKX K103N Mutant HIV-1 Reverse Transcriptase in Complex with the Inhibitor PNU142721 Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：K103N, E478Q Mutation：K1103N PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；Ammonium sulphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.80 Å R-free 0.274
1IKY HIV-1 Reverse Transcriptase in Complex with the Inhibitor MSC194 Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：K103N, E478Q Mutation：K1103N MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；294 K；Ammonium Sulphate, Potassium chloride, HEPES, Magnesium Chloride, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 3.00 Å R-free 0.273
1IKY HIV-1 Reverse Transcriptase in Complex with the Inhibitor MSC194 Deposited 2001-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 168–727（560 aa）
Chain B 168–594（427 aa）
Mutation：K103N, E478Q Mutation：K1103N MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；294 K；Ammonium Sulphate, Potassium chloride, HEPES, Magnesium Chloride, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 3.00 Å R-free 0.273
1J5O CRYSTAL STRUCTURE OF MET184ILE MUTANT OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DOUBLE STRANDED DNA TEMPLATE-PRIMER Deposited 2002-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 168–725（558 aa）
Chain B 168–597（430 aa）
Mutation：M184I,C280S Mutation：M184I,C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；30 % SATURATED AMMONIUM SULFATE, 100 MM CACODYLATE PH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.50 Å R-free 0.338
1MER HIV-1 MUTANT (I84V) PROTEASE COMPLEXED WITH DMP450 Deposited 1997-04-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 57–155（99 aa）
Chain B 57–155（99 aa）
Mutation：I84V Mutation：I84V DMQ [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å
1MES HIV-1 MUTANT (I84V) PROTEASE COMPLEXED WITH DMP323 Deposited 1997-04-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 57–155（99 aa）
Chain B 57–155（99 aa）
Mutation：I84V Mutation：I84V DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å
1MET HIV-1 MUTANT (V82F) PROTEASE COMPLEXED WITH DMP323 Deposited 1997-04-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 57–155（99 aa）
Chain B 57–155（99 aa）
Mutation：V82F Mutation：V82F DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å
1MEU HIV-1 MUTANT (V82F, I84V) PROTEASE COMPLEXED WITH DMP323 Deposited 1997-04-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 57–155（99 aa）
Chain B 57–155（99 aa）
Mutation：V82F, I84V Mutation：V82F, I84V DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å R-free 0.193
1N5Y HIV-1 Reverse Transcriptase Crosslinked to Post-Translocation AZTMP-Terminated DNA (Complex P) Deposited 2002-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 168–725（558 aa）
Chain B 168–597（430 aa）
Mutation：Q258C, C280S Mutation：C280S MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；cacodylate, SAS, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.10 Å R-free 0.285
1N6Q HIV-1 Reverse Transcriptase Crosslinked to pre-translocation AZTMP-terminated DNA (complex N) Deposited 2002-11-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 168–725（558 aa）
Chain B 168–597（430 aa）
Mutation：C280S, Q258C Mutation：C280C MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；ammonium sulfate, cacodylate , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.284
1QE1 CRYSTAL STRUCTURE OF 3TC-RESISTANT M184I MUTANT OF HIV-1 REVERSE TRANSCRIPTASE Deposited 1999-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–725（558 aa） Fragment：SUBUNIT A (P66), RESIDUES 168-725
Chain B 168–594（427 aa） Fragment：SUBUNIT B (P51), RESIDUES 168-594
Mutation：M184I,C280S Mutation：M184I,C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；PEG 8000, GLYCEROL, BIS-TRIS, AMMONIUM SULFATE, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.85 Å R-free 0.346
1QMC C-terminal DNA-binding domain of HIV-1 integrase, NMR, 42 structures Deposited 1999-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 947–997（51 aa） Fragment：C-TERMINAL DNA-BINDING DOMAIN
Chain B 947–997（51 aa） Fragment：C-TERMINAL DNA-BINDING DOMAIN
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 4.7；298 K
Resolution not provided
1R0A Crystal structure of HIV-1 reverse transcriptase covalently tethered to DNA template-primer solved to 2.8 angstroms Deposited 2003-09-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 168–725（558 aa） Fragment：HIV-1 RT
Chain B 168–596（429 aa） Fragment：HIV-1 RT
Not recorded GOL GLYCEROL × 2 MG MAGNESIUM ION × 1 GLC alpha-D-glucopyranose × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；100 mM cacodylatic acid pH, 5.6; 33% ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.272
1RDH CRYSTALLOGRAPHIC ANALYSES OF AN ACTIVE HIV-1 RIBONUCLEASE H DOMAIN SHOW STRUCTURAL FEATURES THAT DISTINGUISH IT FROM THE INACTIVE FORM Deposited 1993-03-05 Different construct Different oligomeric state Different ligand/ion Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 594–727（134 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å
1RDH CRYSTALLOGRAPHIC ANALYSES OF AN ACTIVE HIV-1 RIBONUCLEASE H DOMAIN SHOW STRUCTURAL FEATURES THAT DISTINGUISH IT FROM THE INACTIVE FORM Deposited 1993-03-05 Different construct Different oligomeric state Different ligand/ion Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 594–727（134 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å
1RTD STRUCTURE OF A CATALYTIC COMPLEX OF HIV-1 REVERSE TRANSCRIPTASE: IMPLICATIONS FOR NUCLEOSIDE ANALOG DRUG RESISTANCE Deposited 1998-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric
Chain A 168–721（554 aa） Fragment：P61
Mutation：P1K, Q258C, E478Q MG MAGNESIUM ION × 4 TTP THYMIDINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 3.20 Å R-free 0.298
1RTD STRUCTURE OF A CATALYTIC COMPLEX OF HIV-1 REVERSE TRANSCRIPTASE: IMPLICATIONS FOR NUCLEOSIDE ANALOG DRUG RESISTANCE Deposited 1998-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric
Chain C 168–721（554 aa） Fragment：P61
Mutation：P1K, Q258C, E478Q MG MAGNESIUM ION × 2 TTP THYMIDINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 3.20 Å R-free 0.298
1S6P CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943 Deposited 2004-01-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：YES Mutation：YES MG MAGNESIUM ION × 1 IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.80
Resolution 2.90 Å R-free 0.312
1S6Q CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R147681 Deposited 2004-01-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：YES Mutation：YES TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.80
Resolution 3.00 Å R-free 0.294
1S9E CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385 Deposited 2004-02-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：YES Mutation：YES ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；300 K；PEG 8000, ammonium sulfate, glycerol, pH 6.80, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Resolution 2.60 Å R-free 0.316
1S9G CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394. Deposited 2004-02-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：YES Mutation：YES ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；280 K；PEG 8000, Ammonium Sulfate, Glycerol, Tris, pH 6.80, VAPOR DIFFUSION, HANGING DROP, temperature 280K
Resolution 2.80 Å R-free 0.312
1SBG AN ORALLY-BIOAVAILABLE HIV-1 PROTEASE INHIBITOR CONTAINING AN IMIDAZOLE-DERIVED PEPTIDE BOND REPLACEMENT. CRYSTALLOGRAPHIC AND PHARMACOKINETIC ANALYSIS Deposited 1994-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 24–122（99 aa）
Chain B 24–122（99 aa）
Not recorded IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å
1SUQ CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R185545 Deposited 2004-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：L31V, C280S Mutation：C280S MG MAGNESIUM ION × 1 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.80
Resolution 3.00 Å R-free 0.325
1SV5 CRYSTAL STRUCTURE OF K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R165335 Deposited 2004-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa） Fragment：P66 SUBUNIT
Chain B 168–597（430 aa） Fragment：P51 SUBUNIT
Mutation：K103N,C280S Mutation：K103N,C280S 65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.80
Resolution 2.90 Å R-free 0.326
1T03 HIV-1 reverse transcriptase crosslinked to tenofovir terminated template-primer (complex P) Deposited 2004-04-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 168–725（558 aa） Fragment：Reverse transcriptase, p66 subunit
Chain B 168–596（429 aa） Fragment：Reverse transcriptase, p51 subunit
Mutation：Q258C, C280S Mutation：C280S MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；100 mM cacodylate, 33% ammonium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.10 Å R-free 0.295
1T05 HIV-1 reverse transcriptase crosslinked to template-primer with tenofovir-diphosphate bound as the incoming nucleotide substrate Deposited 2004-04-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric
Chain A 168–725（558 aa） Fragment：HIV-1 reverse transcriptase p66 subunit
Mutation：Q258C, C280S MG MAGNESIUM ION × 2 TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；50 mM MES, pH 6.4, 100 mM ammonium sulfate, 5% sucrose, 5% glycerol, 10% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.292
1TV6 HIV-1 Reverse Transcriptase Complexed with CP-94,707 Deposited 2004-06-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 168–727（560 aa）
Chain B 168–607（440 aa）
Not recorded CP9 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；50 mM bis-Tris-propane, 100 mM ammonium sulfate, 0.2% (w/v) beta-octylglucoside, 10% (v/v) glycerol, 14% (w/v) PEG-8000, pH 7.0
Resolution 2.80 Å R-free 0.312
1TVR HIV-1 RT/9-CL TIBO Deposited 1996-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1156（558 aa）
Chain B 599–1025（427 aa）
Mutation：C280S Mutation：C280S TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.00 Å
1UWB TYR 181 CYS HIV-1 RT/8-CL TIBO Deposited 1996-11-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1156（558 aa）
Chain B 599–1025（427 aa）
Mutation：Y181C, C280S Mutation：Y181C, C280S TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.20 Å R-free 0.360
1W5V HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor Deposited 2004-08-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 58–167（110 aa） Fragment：RESIDUES 58-167
Chain B 58–167（110 aa） Fragment：RESIDUES 58-167
Not recorded BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å R-free 0.215
1W5W HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor Deposited 2004-08-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 58–167（110 aa） Fragment：RESIDUES 58-167
Chain B 58–167（110 aa） Fragment：RESIDUES 58-167
Not recorded BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å R-free 0.213
1W5X HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor Deposited 2004-08-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 58–167（110 aa） Fragment：RESIDUES 58-167
Chain B 58–167（110 aa） Fragment：RESIDUES 58-167
Not recorded BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å R-free 0.216
1W5Y HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor Deposited 2004-08-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 58–167（110 aa） Fragment：RESIDUES 58-167
Chain B 58–167（110 aa） Fragment：RESIDUES 58-167
Not recorded BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å R-free 0.218
2AQU Structure of HIV-1 protease bound to atazanavir Deposited 2005-08-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：HIV-1 Protease, residues 69-167
Chain B 69–167（99 aa） Fragment：HIV-1 Protease, residues 69-167
Not recorded DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 6.5；298 K；0.17M Ammonium Sulfate, 0.085M Sodium Cacodylate, 25.5% PEG 8000, 15% v/v Glycerol anhydrous, pH 6.5, EVAPORATION, temperature 298 K
Resolution 2.00 Å R-free 0.238
2B5J Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R165481 Deposited 2005-09-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1158（560 aa） Fragment：RESIDUES 599-1158
Chain B 599–1028（430 aa） Fragment：RESIDUES 599-1028
Mutation：C447S Mutation：C447S MN MANGANESE (II) ION × 1 3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.8；277 K；PEG8000, AMMINIUM SULPHATE, SODIUM CHLORIDE, Manganese Chloride, pH 6.8, VAPOR DIFFUSION, temperature 277K
Resolution 2.90 Å R-free 0.304
2B6A Crystal structure of HIV-1 reverse transcriptase (RT) in complex with THR-50 Deposited 2005-09-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1158（560 aa） Fragment：RESIDUES 599-1158
Chain B 599–1028（430 aa） Fragment：RESIDUES 599-1028
Mutation：C280S Mutation：C280S T50 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.8；296 K；PEG8000, AMMINIUM SULPHATE, SODIUM CHLORIDE, pH 6.8, VAPOR DIFFUSION, temperature 296K
Resolution 2.65 Å R-free 0.277
2BAN Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R157208 Deposited 2005-10-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1158（560 aa） Fragment：RESIDUES 599-1158
Chain B 599–1028（430 aa） Fragment：RESIDUES 599-1028
Mutation：C447S Mutation：C447S MN MANGANESE (II) ION × 1 357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；PEG8000, AMMINIUM SULPHATE, SODIUM, CHLORID, MANGANESE CHLORIDE, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.95 Å R-free 0.305
2BE2 Crystal structure of HIV-1 reverse transcriptase (RT) in complex with R221239 Deposited 2005-10-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1158（560 aa） Fragment：residues 599-1158
Chain B 599–1028（430 aa） Fragment：residues 599-1028
Mutation：C447S Mutation：C447S GOL GLYCEROL × 2 MN MANGANESE (II) ION × 1 R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；277 K；50mM bisTris Propane, 100mM Ammonium Sulfate, 12% PEG 8000, 10% Glycerol, pH 6.8, temperature 277K, VAPOR DIFFUSION, HANGING DROP, pH 6.80
Resolution 2.43 Å R-free 0.265
2HB3 Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579 Deposited 2006-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa） Fragment：residues 500-598
Chain B 500–598（99 aa） Fragment：residues 500-598
Mutation：Q7K, L33I, L63I, C67A,C95A Mutation：Q7K, L33I, L63I, C67A,C95A CL CHLORIDE ION × 3 NA SODIUM ION × 2 GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；reservior contained 0.1M NaOAc buffer (pH=4.2) and 1.4M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.35 Å R-free 0.192
2HMI HIV-1 REVERSE TRANSCRIPTASE/FRAGMENT OF FAB 28/DNA COMPLEX Deposited 1998-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 599–1156（558 aa）
Chain B 599–1028（430 aa）
Mutation：C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å R-free 0.352
2I5J Crystal structure of HIV-1 reverse transcriptase (RT) in complex with DHBNH, an RNASE H inhibitor Deposited 2006-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1150（552 aa） Fragment：residues 599-1150
Chain B 599–1027（429 aa） Fragment：residues 599-1027
Mutation：C280S Mutation：C280S GLC alpha-D-glucopyranose × 3 K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；50 mM Imidazole pH 6.4, 100 mM Ammonium Sulfate, 15 mM Magnesium Sulfate, 0.6 mM DHBNH, 4% Glucose, 10.5% PEG 8000, 2 mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.15 Å R-free 0.269
2IAJ Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with ATP Deposited 2006-09-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1158（560 aa） Fragment：p66
Chain B 599–1045（447 aa） Fragment：p51
Mutation：K103N, Y181C, C280S Mutation：K103N, Y181C, C280S MN MANGANESE (II) ION × 3 NA SODIUM ION × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；PEG 8000, Bis_Tris propane, ammonium sulfate, glycerol, MnCL2, ATP, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 6.8
Resolution 2.50 Å R-free 0.284
2IC3 Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with Nonnucleoside Inhibitor HBY 097 Deposited 2006-09-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1158（560 aa） Fragment：p66
Chain B 599–1045（447 aa） Fragment：p51
Mutation：C280S Mutation：C280S MN MANGANESE (II) ION × 1 HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；PEG 8000, BIS_TRIS PROPANE, AMMONIUM SULFATE, GLYCEROL, MNCL2, HBY 097, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.310
2UXZ Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic Deposited 2007-04-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：RESIDUES 501-599
Not recorded HI1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；0.7 M NACL, 100 MM MES PH5.0
Resolution 1.75 Å R-free 0.213
2UY0 Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic Deposited 2007-04-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：RESIDUES 501-599
Not recorded HV1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；0.7 M NACL, 100 MM MES PH 5.0
Resolution 1.76 Å R-free 0.220
2VG5 Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors Deposited 2007-11-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1156（557 aa） Fragment：GAG-POL POLYPROTEIN P66 SUBUNIT, RESIDUES 600-1156
Chain B 600–1027（428 aa） Fragment：GAG-POL POLYPROTEIN P51 SUBUNIT, RESIDUES 600-1027
Not recorded NNC O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å R-free 0.297
2VG6 Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors Deposited 2007-11-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1156（557 aa） Fragment：GAG-POL POLYPROTEIN P66 SUBUNIT, RESIDUES 600-1156
Chain B 600–1027（428 aa） Fragment：GAG-POL POLYPROTEIN P51 SUBUNIT, RESIDUES 600-1027
Not recorded NNB O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.01 Å R-free 0.335
2VG7 Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors Deposited 2007-11-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1156（557 aa） Fragment：GAG-POL POLYPROTEIN P66 SUBUNIT, RESIDUES 600-1156
Chain B 600–1027（428 aa） Fragment：GAG-POL POLYPROTEIN P51 SUBUNIT, RESIDUES 600-1027
Not recorded NNI O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.82 Å R-free 0.333
2WKZ HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity Deposited 2009-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：RESIDUES 501-599
Not recorded 5AH METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；PROTEASE 2 MG/ML PRECIPITANT 0.7 M NACL, 100 MM MES PH 5.5
Resolution 1.70 Å R-free 0.252
2WL0 HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity Deposited 2009-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：RESIDUES 501-599
Mutation：YES Mutation：YES 5AH METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；2 MG/ML PROTEASE, 0.7 M NACL, 100 MM MES PH5.5
Resolution 1.90 Å R-free 0.244
2X4U Crystal structure of MHC CLass I HLA-A2.1 bound to HIV-1 Peptide RT468-476 Deposited 2010-02-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain F 908–916（9 aa） Fragment：REVERSE TRANSCRIPTASE, RESIDUES 908-916
Not recorded GOL GLYCEROL × 5 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；100 MM MES PH 5.5, 20% PEG 1500. CRYSTALS WERE FROZEN IN 100 MM MES, 30% PEG 1500, 10% GLYCEROL
Resolution 2.10 Å R-free 0.234
2X4U Crystal structure of MHC CLass I HLA-A2.1 bound to HIV-1 Peptide RT468-476 Deposited 2010-02-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 908–916（9 aa） Fragment：REVERSE TRANSCRIPTASE, RESIDUES 908-916
Not recorded GOL GLYCEROL × 4 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；100 MM MES PH 5.5, 20% PEG 1500. CRYSTALS WERE FROZEN IN 100 MM MES, 30% PEG 1500, 10% GLYCEROL
Resolution 2.10 Å R-free 0.234
2XYE HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents Deposited 2010-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CXG METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；PROTEASE 2MG/ML. PRECIPITANT 0.7M NACL, 100MM MES PH5.5
Resolution 2.00 Å R-free 0.257
2XYF HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents Deposited 2010-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES G40 METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；PROTEASE 2 MG/ML PRECIPITANT 0.7 M NACL, 100 MM MES PH 5.5
Resolution 1.80 Å R-free 0.250
2YKM Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) Deposited 2011-05-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1156（557 aa） Fragment：RESIDUES 600-1156
Chain B 600–1027（428 aa） Fragment：RESIDUES 600-1027
Mutation：YES YKN 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.90 Å R-free 0.290
2YKN Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) Deposited 2011-05-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1156（557 aa） Fragment：RESIDUES 600-1156
Chain B 600–1027（428 aa） Fragment：RESIDUES 600-1027
Mutation：YES YKN 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.12 Å R-free 0.279
2ZD1 Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with TMC278 (Rilpivirine), A Non-nucleoside RT Inhibitor Deposited 2007-11-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66
Chain B 600–1027（428 aa） Fragment：P51
Mutation：C280S, K172A, K173A Mutation：C280S SO4 SULFATE ION × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；PEG 8000, ammonium sulfate, MgCl2, imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.248
2ZE2 Crystal structure of L100I/K103N mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (rilpivirine), a non-nucleoside RT inhibitor Deposited 2007-12-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66
Chain B 600–1027（428 aa） Fragment：P51
Mutation：L100I, K103N, K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, IMIDAZOLE, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.90 Å R-free 0.299
3BGR Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (Rilpivirine), a non-nucleoside RT inhibitor Deposited 2007-11-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66
Chain B 600–1027（428 aa） Fragment：P51
Mutation：K103N, K172A, K173A, Y181C, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, IMIDAZOLE, pH 6.80, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.10 Å R-free 0.269
3DLK Crystal Structure of an engineered form of the HIV-1 Reverse Transcriptase, RT69A Deposited 2008-06-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1153（555 aa） Fragment：p66 (UNP residues 599 to 1153)
Chain B 605–1027（423 aa） Fragment：p51 (UNP residues 605 to 1027)
Mutation：K172A, K173A, C258Q SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；279.15 K；vapor diffusion, temperature 279.15K
Resolution 1.85 Å R-free 0.250
3HVT STRUCTURAL BASIS OF ASYMMETRY IN THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE HETERODIMER Deposited 1994-07-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 599–1154（556 aa）
Chain B 599–1026（428 aa）
Not recorded NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.90 Å
3IG1 HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H Active Site Deposited 2009-07-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 subunit, residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 subunit, residues 600-1027
Mutation：F759S, C879S Mutation：C879S JTH 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；277 K；50 mM Bicine pH 8.2, 45 mM Ammonium Sulfate, 15 mM Manganese Sulfate, 10 mM Spermine, 5 mM Taurine, 2% PEG 400, 10% PEG 8000 Combined with equal volume of: 10 mM Tris pH 8.0, 75 mM NaCl, 3.5% DMSO, 0.86 mM b-Thujaplicinol, 0.17 mM Reverse Transcriptase, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.255
3IRX Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. Deposited 2009-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K771A, K772A Mutation：C879S UDR (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；50 mM immidazole pH 6.4, 10% PEG 8000, 100 mM ammonium sulfate, 10 mM spermine and 30 mM magnesium sulfate. , VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.289
3IS9 Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate). Deposited 2009-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K771A, K772A Mutation：C879S AC7 dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.4；277 K；11% PEG8000, 15 mM MgSO4, 10 mM Spermine, 100 mM Ammonium sulphate, 50 mM imidazole pH 6.4., temperature 277K
Resolution 2.55 Å R-free 0.282
3ISN Crystal structure of HIV-1 RT bound to A 6-vinylpyrimidine inhibitor Deposited 2009-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1159（560 aa）
Chain D 600–1026（427 aa）
Not recorded EDM 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；100mM Bis-Tris , 25% PEG 3350, 200mM ammonium sulfate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.50 Å R-free 0.281
3ITH Crystal structure of the HIV-1 reverse transcriptase bound to a 6-vinylpyrimidine inhibitor Deposited 2009-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1159（560 aa）
Chain B 600–1026（427 aa）
Not recorded EDM 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25% PEG 3350, 100mM Hepes, 200mM ammonium acetate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.80 Å R-free 0.270
3ITH Crystal structure of the HIV-1 reverse transcriptase bound to a 6-vinylpyrimidine inhibitor Deposited 2009-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1159（560 aa）
Chain D 600–1026（427 aa）
Not recorded EDM 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25% PEG 3350, 100mM Hepes, 200mM ammonium acetate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.80 Å R-free 0.270
3JSM K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with tenofovir-diphosphate as the incoming nucleotide substrate Deposited 2009-09-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1157（558 aa）
Chain B 600–1028（429 aa）
Mutation：K65R, Q258C, C280S Mutation：C280S TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；10% PEG 8000, 100 MM AMMONIUM SULFATE, 20 MM MGCL2, 5% GLYCEROL, 5% SUCROSE, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.285
3JYT K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with DATP as the incoming nucleotide substrate Deposited 2009-09-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1157（558 aa）
Chain B 600–1028（429 aa）
Mutation：K65R, Q258C, C280S Mutation：C280S DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；10% PEG 8000, 100 MM AMMONIUM SULFATE, 20 MM MGCL2, 5% GLYCEROL, 5% SUCROSE, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.30 Å R-free 0.287
3K2P HIV-1 Reverse Transcriptase Isolated RnaseH Domain with the Inhibitor beta-thujaplicinol Bound at the Active Site Deposited 2009-09-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1026–1159（134 aa）
Not recorded MN MANGANESE (II) ION × 2 JTH 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；295 K；0.2M Formate pH 7.0, 10% PEG 3350, 10mM MnCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.04 Å R-free 0.241
3K2P HIV-1 Reverse Transcriptase Isolated RnaseH Domain with the Inhibitor beta-thujaplicinol Bound at the Active Site Deposited 2009-09-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1026–1159（134 aa）
Not recorded MN MANGANESE (II) ION × 2 JTH 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；295 K；0.2M Formate pH 7.0, 10% PEG 3350, 10mM MnCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.04 Å R-free 0.241
3K2P HIV-1 Reverse Transcriptase Isolated RnaseH Domain with the Inhibitor beta-thujaplicinol Bound at the Active Site Deposited 2009-09-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1026–1159（134 aa）
Chain B 1026–1159（134 aa）
Not recorded MN MANGANESE (II) ION × 4 JTH 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；295 K；0.2M Formate pH 7.0, 10% PEG 3350, 10mM MnCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.04 Å R-free 0.241
3K4V New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline Deposited 2009-10-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K L33I L63I C67A C95A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q7K L33I L63I C67A C95A Non-standard monomer：Yes (specific site not provided by mmCIF) DMS DIMETHYL SULFOXIDE × 2 ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；AMMONIUM SULFATE, DMSO, SODIUM CITRATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.39 Å R-free 0.227
3K4V New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline Deposited 2009-10-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 501–599（99 aa）
Chain D 501–599（99 aa）
Mutation：Q7K L33I L63I C67A C95A Mutation：Q7K L33I L63I C67A C95A DMS DIMETHYL SULFOXIDE × 2 ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；AMMONIUM SULFATE, DMSO, SODIUM CITRATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.39 Å R-free 0.227
3KLE Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, Q258C, C280S Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH 6.8, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, 5 MM SPERMIDINE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.20 Å R-free 0.308
3KLE Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain E 600–1159（560 aa）
Chain F 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, Q258C, C280S Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH 6.8, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, 5 MM SPERMIDINE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.20 Å R-free 0.308
3KLE Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain I 600–1159（560 aa）
Chain J 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, Q258C, C280S Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH 6.8, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, 5 MM SPERMIDINE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.20 Å R-free 0.308
3KLE Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain M 600–1159（560 aa）
Chain N 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, Q258C, C280S Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH 6.8, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, 5 MM SPERMIDINE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.20 Å R-free 0.308
3KLF Crystal structure of wild-type HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, Q258C Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH6.4, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, AND 5 MM SPERMIDINE, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.15 Å R-free 0.288
3KLF Crystal structure of wild-type HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain E 600–1154（555 aa）
Chain F 600–1027（428 aa）
Mutation：C280S, Q258C Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH6.4, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, AND 5 MM SPERMIDINE, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.15 Å R-free 0.288
3KLF Crystal structure of wild-type HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain I 600–1154（555 aa）
Chain J 600–1027（428 aa）
Mutation：C280S, Q258C Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH6.4, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, AND 5 MM SPERMIDINE, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.15 Å R-free 0.288
3KLF Crystal structure of wild-type HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain M 600–1154（555 aa）
Chain N 600–1027（428 aa）
Mutation：C280S, Q258C Mutation：C280S MG MAGNESIUM ION × 2 ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE PH6.4, 10-11% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, AND 5 MM SPERMIDINE, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.15 Å R-free 0.288
3KLG Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to pre-translocation AZTMP-Terminated DNA (COMPLEX N) Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, Q258C, C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.4；50 MM BIS-TRIS PROPANE PH 5.6, 10% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.65 Å R-free 0.350
3KLG Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to pre-translocation AZTMP-Terminated DNA (COMPLEX N) Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain E 600–1159（560 aa）
Chain F 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, Q258C, C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.4；50 MM BIS-TRIS PROPANE PH 5.6, 10% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 3.65 Å R-free 0.350
3KLH Crystal structure of AZT-Resistant HIV-1 Reverse Transcriptase crosslinked to post-translocation AZTMP-Terminated DNA (COMPLEX P) Deposited 2009-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: hexameric
Chain A 600–1161（562 aa）
Chain B 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, C280S, Q258C Mutation：C280S MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；100 MM CACODYLATE PH 6.0, 31-34% SATURATED AMMONIUM SULFATE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 2.90 Å R-free 0.294
3KLI Crystal structure of unliganded AZT-resistant HIV-1 Reverse Transcriptase Deposited 2009-11-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1159（560 aa）
Chain B 600–1027（428 aa）
Mutation：M41L, D67N, K70R, T215Y, K219Q, Q258C, C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；50 MM BIS-TRIS PROPANE, 10% PEG8000, 0.3 M (NH4)2SO4, 5% GLYCEROL, 5% SUCROSE, 20 MM MGCL2, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 2.65 Å R-free 0.294
3NDT HIV-1 Protease Saquinavir:Ritonavir 1:1 complex structure Deposited 2010-06-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–99（99 aa）
Chain B 1–99（99 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 CL CHLORIDE ION × 6 DMS DIMETHYL SULFOXIDE × 2 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；AMMONIUM SULFATE, DMSO, SODIUM CITRATE, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.72 Å R-free 0.229
3NDT HIV-1 Protease Saquinavir:Ritonavir 1:1 complex structure Deposited 2010-06-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–99（99 aa）
Chain D 1–99（99 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 2 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；AMMONIUM SULFATE, DMSO, SODIUM CITRATE, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.72 Å R-free 0.229
3NU3 Wild Type HIV-1 Protease with Antiviral Drug Amprenavir Deposited 2010-07-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 1 CL CHLORIDE ION × 3 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 2.2 mg/ml protein solution at pH 5.6 with 0.1M MES and 0.6-0.8M sodium chloride. The inhibitor was mixed with protease in a ratio 5:1, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.02 Å R-free 0.142
3NU4 Crystal Structure of HIV-1 Protease Mutant V32I with Antiviral Drug Amprenavir Deposited 2010-07-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, V32I, L33I, L63I, C67A, C95A Mutation：Q7K, V32I, L33I, L63I, C67A, C95A NA SODIUM ION × 1 CL CHLORIDE ION × 3 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；The vapour diffusion, hanging drop method is applied. Amprenvir was dissolved in DMSO. Protein concentration is 2.2 mg/ml. The ratio of inhibitor to protein is 5:1 in 0.1 M sodium acetate buffer (ph=5.4), with 0.4M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.20 Å R-free 0.200
3NU5 Crystal Structure of HIV-1 Protease Mutant I50V with Antiviral Drug Amprenavir Deposited 2010-07-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, I50V, L63I, C67A, C95A Mutation：Q7K, L33I, I50V, L63I, C67A, C95A NA SODIUM ION × 3 CL CHLORIDE ION × 7 ACT ACETATE ION × 2 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 3.5 mg/ml protein solution at pH 5.4 with 1M NaCl, 0.2M NaOAc. The inhibitor was mixed with protease in a ratio 10:1, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.29 Å R-free 0.193
3NU6 Crystal Structure of HIV-1 Protease Mutant I54M with Antiviral Drug Amprenavir Deposited 2010-07-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, I54M, L63I, C67A, C95A Mutation：Q7K, L33I, I54M, L63I, C67A, C95A CL CHLORIDE ION × 3 NA SODIUM ION × 1 ACT ACETATE ION × 2 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 2.2 mg/ml protein solution at pH 4.6 with 0.1M sodium acetate, 0.67M sodium chloride. The inhibitor was mixed with protease in a ratio 5:1 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.16 Å R-free 0.188
3NU9 Crystal Structure of HIV-1 Protease Mutant I84V with Antiviral Drug Amprenavir Deposited 2010-07-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, L63I, C67A, I84V, C95A Mutation：Q7K, L33I, L63I, C67A, I84V, C95A 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 IOD IODIDE ION × 30 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 2.2 mg/ml protein solution at pH 4.0 with 0.13M NaI, 0.1M NaOAc. The inhibitor was mixed with protease in a ratio 5:1 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.85 Å R-free 0.236
3NUJ Crystal Structure of HIV-1 Protease Mutant I54V with Antiviral Drug Amprenavir Deposited 2010-07-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, I54V, L63I, C67A, C95A Mutation：Q7K, L33I, I54V, L63I, C67A, C95A IOD IODIDE ION × 19 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 2.2 mg/ml protein solution at pH 5.4 with 0.13M NaCl, 0.1M NaOAc. The inhibitor was mixed with protease in a ratio 5:1, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.50 Å R-free 0.197
3NUO Crystal Structure of HIV-1 Protease Mutant L90M with Antiviral Drug Amprenavir Deposited 2010-07-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, L63I, C67A, L90M, C95A Mutation：Q7K, L33I, L63I, C67A, L90M, C95A IOD IODIDE ION × 19 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 3.7 mg/ml protein solution at pH 4.8 with 0.2M NaI, 0.1M NaOAc. The inhibitor was mixed with protease in a ratio 5:1 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.35 Å R-free 0.199
3OK9 Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A Deposited 2010-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q507K, L533I, L563I, C567A, C595A Mutation：Q507K, L533I, L563I, C567A, C595A G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 6 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；1.18 M NaCl, 0.1 M Acetate, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.27 Å R-free 0.189
3QAA HIV-1 wild type protease with a substituted bis-Tetrahydrofuran inhibitor, GRL-044-10A Deposited 2011-01-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A G04 (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；pH 5.5, 0.1 M Sodium Citrate, 1.2 M Sodium Chloride, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.40 Å R-free 0.230
3QLH HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket Deposited 2011-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1153（554 aa） Fragment：P66 (UNP residues 600-1153)
Chain B 605–1027（423 aa） Fragment：P51 (UNP residues 605-1027)
Not recorded MNK (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 MN MANGANESE (II) ION × 2 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；277 K；Protein solution (20 mg/mL in 9.2 mM Tris pH 8.0, 68.7 mM NaCl, 3.6 mM manganese sulfate, 0.7 mM TCEP, 0.9 mM Manicol, 0.7 mM TMC278, 0.27% BOG, 7% DMSO) Mother Liquor (50 mM HEPES pH 7.5, 100 mM ammonium sulfate, 15 m manganese sulfate, 10 mM spermine, 5 mM TCEP, 11% PEG8000) Cryoprotectant (50 mM HEPES pH 7.5, 50 mM NaCl, 100 mM ammonium sulfate, 15 mM manganese sulfate, 10 mM spermine, 0.69 mM Manicol, 0.34 mM TMC278, 15% PEG8000, 5% PEG400, 10% DMSO, 11% ethylene glycol, 6.5% trimethylamine N-oxide), flash-cooled in LN2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.70 Å R-free 0.251
3QO9 Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with TSAO-T, a non-nucleoside RT inhibitor (NNRTI) Deposited 2011-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：F160S, C280S Mutation：C280S QO9 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 6.8；279 K；PEG8000, 50mM imidazole pH 6.8 and 0.1M ammonium sulfate, EVAPORATION, temperature 279K
Resolution 2.60 Å R-free 0.286
3TLH STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITHAN EFFICIENT INHIBITOR OF FIV PR Deposited 1998-12-03 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Not recorded 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.4；SAMPLE: 3.0MG/ML HIVPR IN 25MM NAACETATE WITH 1MM EDTA AND 10MM DTT AT PH 5.5. WELL SOLUTION: 1.3M AMMONIUM SULFATE IN SODIUM ACETATE BUFFER AT PH 5.3 MIXING SAMPLE AND WELL SOLLUTION 1:1, pH 5.4
Resolution 2.00 Å R-free 0.281
3V4I Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and AZTTP Deposited 2011-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa） Fragment：UNP Residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP Residues 600-1027
Mutation：D498N MG MAGNESIUM ION × 1 AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 6.8；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE, pH 7.2, EVAPORATION, temperature 277K
Resolution 2.80 Å R-free 0.262
3V4I Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and AZTTP Deposited 2011-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa） Fragment：UNP Residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP Residues 600-1027
Mutation：D498N MG MAGNESIUM ION × 1 AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 6.8；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE, pH 7.2, EVAPORATION, temperature 277K
Resolution 2.80 Å R-free 0.262
3V6D Crystal structure of HIV-1 reverse transcriptase (RT) cross-linked with AZT-terminated DNA Deposited 2011-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa） Fragment：UNP Residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP Residues 600-1027
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.8；277 K；PEG 8000, ammonium sulfate, sucrose, glycerol, magnesium chloride, pH 6.8, VAPOR DIFFUSION, temperature 277K
Resolution 2.70 Å R-free 0.268
3V6D Crystal structure of HIV-1 reverse transcriptase (RT) cross-linked with AZT-terminated DNA Deposited 2011-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa） Fragment：UNP Residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP Residues 600-1027
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.8；277 K；PEG 8000, ammonium sulfate, sucrose, glycerol, magnesium chloride, pH 6.8, VAPOR DIFFUSION, temperature 277K
Resolution 2.70 Å R-free 0.268
3V81 Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and the nonnucleoside inhibitor nevirapine Deposited 2011-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa） Fragment：UNP Residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP Residues 600-1027
Mutation：Q258C, C280S, D498N NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.8；277 K；PEG 8000, ammonium sulfate, sucrose, glycerol, magnesium chloride, Bis-Tris propane , pH 6.8, VAPOR DIFFUSION, temperature 277K
Resolution 2.85 Å R-free 0.298
3V81 Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and the nonnucleoside inhibitor nevirapine Deposited 2011-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa） Fragment：UNP Residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP Residues 600-1027
Mutation：Q258C, C280S, D498N NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.8；277 K；PEG 8000, ammonium sulfate, sucrose, glycerol, magnesium chloride, Bis-Tris propane , pH 6.8, VAPOR DIFFUSION, temperature 277K
Resolution 2.85 Å R-free 0.298
3ZPS Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors Deposited 2013-03-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded CL CHLORIDE ION × 3 EQM methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.55 Å R-free 0.210
3ZPT Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors Deposited 2013-03-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded CL CHLORIDE ION × 3 M8Y methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.54 Å R-free 0.242
3ZPU Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors Deposited 2013-03-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded CL CHLORIDE ION × 3 M8B methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 0.7 M NACL, 100 MM MES PH5.0
Resolution 1.80 Å R-free 0.224
4COE Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-01-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 M17 methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.45 Å R-free 0.261
4CP7 Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-01-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 9MW methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å R-free 0.206
4CPQ Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 9MW methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.35 Å R-free 0.273
4CPR Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 378 methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å R-free 0.212
4CPS Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 1T8 methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.55 Å R-free 0.202
4CPT Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 1T8 methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.70 Å R-free 0.203
4CPU Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 V78 methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.82 Å R-free 0.317
4CPW Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 V78 methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.70 Å R-free 0.197
4CPX Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol Deposited 2014-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 J3W methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.85 Å R-free 0.335
4DG1 Crystal structure of HIV-1 reverse transcriptase (RT) with polymorphism mutation K172A and K173A Deposited 2012-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1148（549 aa）
Chain B 600–1026（427 aa）
Mutation：K172A, K173A, C280S Mutation：C280S MG MAGNESIUM ION × 4 EDO 1,2-ETHANEDIOL × 14 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.8；277 K；50 mM bis-tris, 100 mM ammonium sulfate, 10% glycerol, 12% PEG 8000, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.15 Å R-free 0.247
4G1Q Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug Deposited 2012-07-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66, UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：P51, UNP residues 600-1027
Mutation：K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 5 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.8；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2,IMIDAZOLE, pH 6.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.51 Å R-free 0.193
4H4M Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor Deposited 2012-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：HIV-1 Reverse Transcriptase, p66 Subunit
Chain B 600–1027（428 aa） Fragment：HIV-1 Reverse Transcriptase, p55 Subunit
Mutation：C280S, K172A, K173A Mutation：C280S 494 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, 50 mM HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.85 Å R-free 0.273
4H4O Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor Deposited 2012-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：HIV-1 Reverse Transcriptase, p66 Subunit
Chain B 600–1027（428 aa） Fragment：HIV-1 Reverse Transcriptase, p51 Subunit
Mutation：C280S, K172A, K173A Mutation：C280S 506 (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, 50 mM HEPES pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.90 Å R-free 0.265
4I2P Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue Deposited 2012-11-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 (UNP Residues 600-1154)
Chain B 600–1027（428 aa） Fragment：p51 (UNP Residues 600-1077)
Mutation：C879S, K771A, K772A Mutation：C879S G73 (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.6；301 K；50 mM imidazole pH 6.6, 100 mM ammonium sulfate, 15 mM manganese sulfate, 10 mM spermine, 5 mM TCEP, 11% (w/w) PEG 8000, and 5% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 301K
Resolution 2.30 Å R-free 0.260
4I2Q Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue Deposited 2012-11-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 (UNP Residues 600-1154)
Chain B 600–1027（428 aa） Fragment：p51 (UNP Residues 600-1077)
Mutation：K702N, K771A, K772A, Y780C, C879S Mutation：C879S 1BT (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å R-free 0.277
4ICL HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site Deposited 2012-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66 (unp residues 600-1154)
Chain B 600–1027（428 aa） Fragment：P51 (unp residues 600-1027)
Mutation：K771A, K772A, C879S Mutation：C879S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 11 14N 4-(4-methylpiperazin-1-yl)benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE, AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, PH 6.7, VAPOR DIFFUSION, TEMPERATURE 277.0K , VAPOR DIFFUSION, HANGING DROP
Resolution 1.80 Å R-free 0.199
4ID5 HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site Deposited 2012-12-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66 (unp residues 600-1154)
Chain B 600–1027（428 aa） Fragment：P51 (unp residues 600-1027)
Mutation：K771A, K772A, C879S Mutation：C879S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 17 1FF 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.7；pH 6.7
Resolution 1.95 Å R-free 0.209
4IDK HIV-1 reverse transcriptase with bound fragment at the 428 site Deposited 2012-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66 (unp residues 600-1154)
Chain B 600–1027（428 aa） Fragment：P51 (unp residues 600-1027)
Mutation：K771A, K772A, C879S Mutation：C879S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 1FE N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide × 1 MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 16 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE,AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, PH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.10 Å R-free 0.225
4IFV Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening Deposited 2012-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66 (unp residues 600-1154)
Chain B 600–1027（428 aa） Fragment：P51 (unp residues 600-1027)
Mutation：K771A, K772A, C879S Mutation：C879S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 FMQ [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol × 2 DMS DIMETHYL SULFOXIDE × 11 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE, AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, PH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.05 Å R-free 0.219
4IFY HIV-1 reverse transcriptase with bound fragment at the Knuckles site Deposited 2012-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66 (unp residues 600-1154)
Chain B 600–1027（428 aa） Fragment：P51 (unp residues 600-1027)
Mutation：K771A, K772A, C879S Mutation：C879S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 16 1FD 1-[4-(trifluoromethoxy)phenyl]methanamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE, AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, PH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.10 Å R-free 0.213
4IG0 HIV-1 reverse transcriptase with bound fragment at the 507 site Deposited 2012-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66 (unp residues 600-1154)
Chain B 600–1027（428 aa） Fragment：P51 (unp residues 600-1027)
Mutation：K771A, K772A, C879S Mutation：C879S 1FG 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one × 2 DMS DIMETHYL SULFOXIDE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE,AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, PH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.50 Å R-free 0.243
4IG3 HIV-1 reverse transcriptase with bound fragment near Knuckles site Deposited 2012-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：P66 (unp residues 600-1154)
Chain B 600–1027（428 aa） Fragment：P51 (unp residues 600-1027)
Mutation：K771A, K772A, C879S Mutation：C879S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 15 J94 (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE, AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, PH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.95 Å R-free 0.203
4KFB HIV-1 reverse transcriptase with bound fragment at NNRTI adjacent site Deposited 2013-04-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66
Chain B 604–1027（424 aa） Fragment：p51 RT
Mutation：K172A, K173A, C280S Mutation：C280S 1QP ethyl pyrazolo[1,5-a]pyridine-3-carboxylate × 1 DMS DIMETHYL SULFOXIDE × 10 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE, AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, pH 6.7, VAPOR DIFFUSION, HANGING DROP
Resolution 1.85 Å R-free 0.214
4KKO Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor Deposited 2013-05-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 subunit, UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 subunit, UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 1RE 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；17.5% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.89 Å R-free 0.289
4KO0 CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135) Deposited 2013-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66
Chain B 600–1027（428 aa） Fragment：p51
Mutation：K172A, K173A, C280S Mutation：C280S JLJ 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, IMIDAZOLE , pH 6.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.95 Å R-free 0.275
4LSL Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor Deposited 2013-07-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 subunit, UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 subunit, UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 1YQ (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；15% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.69 Å R-free 0.270
4LSN Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor Deposited 2013-07-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 subunit, UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 subunit, UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 1YR (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；15% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.10 Å R-free 0.301
4MFB Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor Deposited 2013-08-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：HIV-1 reverse transcriptase, p66 subunit (chain A)
Chain B 600–1027（428 aa） Fragment：HIV-1 reverse transcriptase, p51 subunit (chain B)
Mutation：C280S, K172A, K173A Mutation：C280S 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；12.5% (w/v) PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM MES pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.88 Å R-free 0.269
4O44 Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ529), a non-nucleoside inhibitor Deposited 2013-12-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 subunit, UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 subunit, UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 2RS 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；20.0% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, and 50 mM citric acid pH 5.5 or 50 mM HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.89 Å R-free 0.290
4O4G Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ527), a non-nucleoside inhibitor Deposited 2013-12-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 subunit, UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 subunit, UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 2RT 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；20.0% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, and 50 mM citric acid pH 5.5 or 50 mM HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.71 Å R-free 0.299
4OJR Crystal Structure of the HIV-1 Integrase catalytic domain with GSK1264 Deposited 2014-01-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1209–1371（163 aa） Fragment：UNP residues 1209-1371
Mutation：F185K 2SQ (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid × 2 CAC CACODYLATE ION × 4 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；7% Peg 8K, 0.2M Ammonium Sulfate, 0.1M sodiium cacodylate pH 6.5, 5mM MgCl2, 5mM MnCl2, 5mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.82 Å R-free 0.201
4PQU Crystal structure of HIV-1 Reverse Transcriptase in complex with RNA/DNA and dATP Deposited 2014-03-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C,C280S,D498N Mutation：C280S DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 5 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG8000, Bis-tris propane, magnesium chloride, ammonium sulfate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.51 Å R-free 0.266
4PQU Crystal structure of HIV-1 Reverse Transcriptase in complex with RNA/DNA and dATP Deposited 2014-03-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C,C280S,D498N Mutation：C280S DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG8000, Bis-tris propane, magnesium chloride, ammonium sulfate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.51 Å R-free 0.266
4PUO Crystal structure of HIV-1 reverse transcriptase in complex with RNA/DNA and Nevirapine Deposited 2014-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；9-11% PEG8000, 100 mM ammonium sulfate, 5% glycerol, 5% sucrose, 20 mM magnesium chloride, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.90 Å R-free 0.285
4PUO Crystal structure of HIV-1 reverse transcriptase in complex with RNA/DNA and Nevirapine Deposited 2014-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；9-11% PEG8000, 100 mM ammonium sulfate, 5% glycerol, 5% sucrose, 20 mM magnesium chloride, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.90 Å R-free 0.285
4PWD Crystal structure of HIV-1 reverse transcriptase in complex with bulge-RNA/DNA and Nevirapine Deposited 2014-03-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 CA CALCIUM ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；9-11% PEG8000, 100 mM ammonium sulfate, 5% glycerol, 5% sucrose, 20 mM magnesium chloride, pH 7.2-7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 3.00 Å R-free 0.291
4PWD Crystal structure of HIV-1 reverse transcriptase in complex with bulge-RNA/DNA and Nevirapine Deposited 2014-03-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；9-11% PEG8000, 100 mM ammonium sulfate, 5% glycerol, 5% sucrose, 20 mM magnesium chloride, pH 7.2-7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 3.00 Å R-free 0.291
4Q0B Crystal structure of HIV-1 reverse transcriptase in complex with gap-RNA/DNA and Nevirapine Deposited 2014-04-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: pentameric
Chain A 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 MN MANGANESE (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；9-11% PEG8000, 100 mM ammonium sulfate, 5% glycerol, 5% sucrose, 20 mm magnesium chloride, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 3.30 Å R-free 0.317
4Q0B Crystal structure of HIV-1 reverse transcriptase in complex with gap-RNA/DNA and Nevirapine Deposited 2014-04-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: pentameric
Chain C 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；9-11% PEG8000, 100 mM ammonium sulfate, 5% glycerol, 5% sucrose, 20 mm magnesium chloride, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 3.30 Å R-free 0.317
4QAG Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase Deposited 2014-05-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1024–1156（133 aa） Fragment：UNP residues 1024-1156
Not recorded MN MANGANESE (II) ION × 2 F95 (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；100 mM Bicine pH 8.2, 10 mM Manganese Sulfate, 1 mM Sodium Azide, 9% PEG 3350, combined with equal volume of 10 mM Tris pH 8.0, 75 mM NaCl, 20 mg/mL (1.34 mM) RNase H, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.71 Å R-free 0.190
4QAG Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase Deposited 2014-05-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1024–1156（133 aa） Fragment：UNP residues 1024-1156
Not recorded MN MANGANESE (II) ION × 2 F95 (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；100 mM Bicine pH 8.2, 10 mM Manganese Sulfate, 1 mM Sodium Azide, 9% PEG 3350, combined with equal volume of 10 mM Tris pH 8.0, 75 mM NaCl, 20 mg/mL (1.34 mM) RNase H, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.71 Å R-free 0.190
4QAG Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase Deposited 2014-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1024–1156（133 aa） Fragment：UNP residues 1024-1156
Chain B 1024–1156（133 aa） Fragment：UNP residues 1024-1156
Not recorded MN MANGANESE (II) ION × 4 F95 (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；100 mM Bicine pH 8.2, 10 mM Manganese Sulfate, 1 mM Sodium Azide, 9% PEG 3350, combined with equal volume of 10 mM Tris pH 8.0, 75 mM NaCl, 20 mg/mL (1.34 mM) RNase H, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.71 Å R-free 0.190
4R5P Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and a nucleoside triphosphate mimic alpha-carboxy nucleoside phosphonate inhibitor Deposited 2014-08-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 3 3JY [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；10% PEG8000, 100 mM ammonium sulfate, 5% w/v sucrose, 5% w/v glycerol, 20 mM magnesium chloride, 50 mM Bis-Tris propane, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.89 Å R-free 0.251
4R5P Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and a nucleoside triphosphate mimic alpha-carboxy nucleoside phosphonate inhibitor Deposited 2014-08-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa） Fragment：UNP residues 600-1153
Chain D 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 3 3JY [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；10% PEG8000, 100 mM ammonium sulfate, 5% w/v sucrose, 5% w/v glycerol, 20 mM magnesium chloride, 50 mM Bis-Tris propane, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.89 Å R-free 0.251
4RW4 Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor Deposited 2014-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K103N, K172A, K173A, Y181C, C280S Mutation：C280S 494 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；16-20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid (pH 7.0), VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.67 Å R-free 0.278
4RW6 Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor Deposited 2014-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, Y181C, C280S Mutation：C280S 494 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；16-20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 6.0-6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.63 Å R-free 0.280
4RW7 Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor Deposited 2014-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K103N, K172A, K173A, Y181C, C280S Mutation：C280S 3X6 (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.01 Å R-free 0.266
4RW8 Crystal Structure of HIV-1 Reverse Transcriptase in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor' Deposited 2014-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S 3X6 (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.88 Å R-free 0.282
4RW9 Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor Deposited 2014-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, Y181C, C280S Mutation：C280S 3X6 (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；16-20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 6.0 , VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.99 Å R-free 0.280
4U8W HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) Deposited 2014-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A G10 (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 3 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；1M NaCl, 0.1 M Na Acetate, pH 4.8
Resolution 1.30 Å R-free 0.188
4WE1 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600) Deposited 2014-09-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 3LQ 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 2 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；18% w/v PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 50 mM Imidazole (pH 6.5), and 5 mM spermine-HCl
Resolution 2.49 Å R-free 0.287
4YE3 Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A Deposited 2015-02-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,C67A,C95A,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,C67A,C95A,A71V,I84V,N88D,L89T,L90M Y1 YTTRIUM ION × 4 CL CHLORIDE ION × 5 GOL GLYCEROL × 2 G04 (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；1.2M Sodium Chloride, 0.1M Sodium Acetate pH 5.5, 0.01M Yittrium Chloride
Resolution 1.35 Å R-free 0.200
4YHQ Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A Deposited 2015-02-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,C67A,A71V,I84V,N88D,L89T,L90M,C95A Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,C67A,A71V,I84V,N88D,L89T,L90M,C95A G10 (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 Y1 YTTRIUM ION × 4 CL CHLORIDE ION × 5 NA SODIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；1.15M sodium chloride, 0.1M sodium acetate pH 5.5 and 0.01M Yittrium chloride
Resolution 1.30 Å R-free 0.210
4ZIP HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand) Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 3 CL CHLORIDE ION × 3 GOL GLYCEROL × 1 G64 N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.95 M NaCl, 0.1 M Sodium Acetate, pH 5
Resolution 1.11 Å R-free 0.154
4ZLS HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand) Deposited 2015-05-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 1 CL CHLORIDE ION × 3 G61 tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；1.4M NaCl, 0.1 M Na Acetate, pH 4.8
Resolution 1.53 Å R-free 0.251
5AGZ Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 QHA (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.20 Å R-free 0.221
5AH6 Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 C7U (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.50 Å R-free 0.225
5AH7 Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 C7J (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.55 Å R-free 0.238
5AH8 Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 C7W (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.26 Å R-free 0.221
5AH9 Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 C7L (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.44 Å R-free 0.215
5AHA Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 ZLP (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.35 Å R-free 0.225
5AHB Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 J5L (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.50 Å R-free 0.220
5AHC Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) Deposited 2015-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Chain B 501–599（99 aa） Fragment：ASPARTYL PROTEASE, RESIDUES 501-599
Mutation：YES Mutation：YES CL CHLORIDE ION × 3 VXL (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.50 Å R-free 0.229
5BRY HIV-1 wild Type protease with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) Deposited 2015-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 2 CL CHLORIDE ION × 3 4UY (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；1.4 M NaCl, 0.1 M sodium Acetate, pH 4.6
Resolution 1.34 Å R-free 0.205
5BS4 HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) Deposited 2015-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A 4UX (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；1.0M NaCl, 0.1M NaAcetate, pH=5.0
Resolution 1.29 Å R-free 0.210
5C24 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), a non-nucleoside inhibitor Deposited 2015-06-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1144（545 aa） Fragment：UNP residues 604-1144
Chain B 604–1027（424 aa） Fragment：UNP residues 604-1027
Mutation：C280S, K172A, K173A Mutation：C280S 4XO 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% v/v PEG 8000, 50 mM HEPES (pH 7.0),100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine-HCl using hanging drop vaporization
Resolution 2.60 Å R-free 0.258
5C25 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), a Non-nucleoside Inhibitor Deposited 2015-06-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 639 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；14% PEG 8000, 100 mM Ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, 15 mM HEPES pH 7.0
Resolution 2.84 Å R-free 0.263
5C42 Crystal Structure of HIV-1 Reverse Transcriptase (K101P) Variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor Deposited 2015-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：K101P, K172A, K173A, C280S Mutation：C280S 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；co-crystallization; 15% PEG 8000 (50% (w/v)), in pH 7.0 solution (0.125 M HEPES, 0.0125 M spermine-HCl, 0.04 M magnesium sulfate, 0.04 M ammonium sulfate)
Resolution 3.50 Å R-free 0.282
5CYM HIV-1 reverse transcriptase complexed with 4-iodopyrazole Deposited 2015-07-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 4 IOD IODIDE ION × 14 PYZ 4-IODOPYRAZOLE × 6 DMS DIMETHYL SULFOXIDE × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.7；277 K；50 mM Imidazole pH 6.6, 10% PEG 8k, 5%PEG400, 100 mM A/S, 15 mM MgSO4, 10 mM Spermine, 5 mM TCEP
Resolution 2.10 Å R-free 0.229
5CYQ HIV-1 reverse transcriptase complexed with 4-bromopyrazole Deposited 2015-07-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 BYZ 4-bromo-1H-pyrazole × 15 DMS DIMETHYL SULFOXIDE × 10 BR BROMIDE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.7；277 K；50 mM Imidazole pH 6.6, 10% PEG 8k, 5% PEG400, 100 mM A/S, 15 mM MgSO4, 10 mM Spermine, 5 mM TCEP
Resolution 2.15 Å R-free 0.224
5D3G Structure of HIV-1 Reverse Transcriptase Bound to a Novel 38-mer Hairpin Template-Primer DNA Aptamer Deposited 2015-08-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S Mutation：C280S SO4 SULFATE ION × 1 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；278 K；7% PEG 8000, 25 mM BisTris-Propane pH 6.8, 75 mM BisTris-Propane pH 7.4, 50 mM Ammonium Sulfate, 5% glycerol, 5% sucrose
Resolution 2.30 Å R-free 0.225
5D3G Structure of HIV-1 Reverse Transcriptase Bound to a Novel 38-mer Hairpin Template-Primer DNA Aptamer Deposited 2015-08-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：C280S Mutation：C280S SO4 SULFATE ION × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；278 K；7% PEG 8000, 25 mM BisTris-Propane pH 6.8, 75 mM BisTris-Propane pH 7.4, 50 mM Ammonium Sulfate, 5% glycerol, 5% sucrose
Resolution 2.30 Å R-free 0.225
5FDL Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with IDX899 Deposited 2015-12-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1156（557 aa）
Chain B 600–1039（440 aa）
Mutation：YES Mutation：YES 5DV methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Protein was concentrated to 14 mg/ml in the presence of 0.5 mM inhibitor A051606P then used in successive crystal micro-seeding experiments to yield protein crystals of 0.3 mm x 0.3 mm x 0.2 mm in 1.4 M Sodium Malonate.
Resolution 3.10 Å R-free 0.299
5HBM Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 Reverse Transcriptase Deposited 2015-12-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 domain, residues 600-1153
Chain B 600–1027（428 aa） Fragment：p51 domain, residues 604-1027
Mutation：K172A, K173A, C280S Mutation：C280S NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 F95 (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.6；277 K；PEG 8000, (NH4)2SO4, GLYCEROL, BIS TRIS PROPANE
Resolution 3.04 Å R-free 0.274
5HLF STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A 38-MER HAIRPIN TEMPLATE-PRIMER DNA APTAMER AND AN ALPHA-CARBOXYPHOSPHONATE INHIBITOR Deposited 2016-01-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：D498N MG MAGNESIUM ION × 2 64A {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25 MM BISTRIS-PROPANE PH, 6.8, 75 MM BISTRIS-PROPANE PH 7.4, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.95 Å R-free 0.257
5HLF STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A 38-MER HAIRPIN TEMPLATE-PRIMER DNA APTAMER AND AN ALPHA-CARBOXYPHOSPHONATE INHIBITOR Deposited 2016-01-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：D498N MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25 MM BISTRIS-PROPANE PH, 6.8, 75 MM BISTRIS-PROPANE PH 7.4, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.95 Å R-free 0.257
5HP1 STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A DNA aptamer and FOSCARNET, a Pyrophosphate analog Deposited 2016-01-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 4 PPF PHOSPHONOFORMIC ACID × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25mM, BISTRIS-PROPANE, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.90 Å R-free 0.273
5HP1 STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A DNA aptamer and FOSCARNET, a Pyrophosphate analog Deposited 2016-01-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 4 PPF PHOSPHONOFORMIC ACID × 1 SO4 SULFATE ION × 1 ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25mM, BISTRIS-PROPANE, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.90 Å R-free 0.273
5HRO STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A DNA aptamer and an Alpha-carboxy nucleoside phosphonate inhibitor (alpha-CNP) Deposited 2016-01-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 3 3JY [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid × 1 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；7% PEG 8000, 100 MM BISTRIS-PROPANE, AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.75 Å R-free 0.265
5HRO STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A DNA aptamer and an Alpha-carboxy nucleoside phosphonate inhibitor (alpha-CNP) Deposited 2016-01-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 3 3JY [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；7% PEG 8000, 100 MM BISTRIS-PROPANE, AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.75 Å R-free 0.265
5I3U STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE N-SITE COMPLEX; CATALYTIC INCORPORATION OF AZTMP to A DNA aptamer in CRYSTAL Deposited 2016-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25 MM BISTRIS-PROPANE PH 6.8, 75 MM BISTRIS-PROPANE PH 7.4, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.00 Å R-free 0.254
5I3U STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE N-SITE COMPLEX; CATALYTIC INCORPORATION OF AZTMP to A DNA aptamer in CRYSTAL Deposited 2016-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25 MM BISTRIS-PROPANE PH 6.8, 75 MM BISTRIS-PROPANE PH 7.4, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.00 Å R-free 0.254
5I42 Structure of HIV-1 Reverse Transcriptase in complex with a DNA aptamer, AZTTP, and CA(2+) ion Deposited 2016-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded CA CALCIUM ION × 1 AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25 MM BISTRIS-PROPANE PH 6.8, 75 MM BISTRIS-PROPANE PH 7.4, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.30 Å R-free 0.247
5I42 Structure of HIV-1 Reverse Transcriptase in complex with a DNA aptamer, AZTTP, and CA(2+) ion Deposited 2016-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Not recorded CA CALCIUM ION × 1 AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；7% PEG 8000, 25 MM BISTRIS-PROPANE PH 6.8, 75 MM BISTRIS-PROPANE PH 7.4, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.30 Å R-free 0.247
5J1E Crystal Structure of a Hydroxypyridone Carboxylic Acid Active-Site RNase H Inhibitor in Complex with HIV Reverse Transcriptase Deposited 2016-03-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 domain, residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 domain, residues 600-1027
Mutation：C280S Mutation：C280S MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.1；291 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, MES
Resolution 2.90 Å R-free 0.294
5J1E Crystal Structure of a Hydroxypyridone Carboxylic Acid Active-Site RNase H Inhibitor in Complex with HIV Reverse Transcriptase Deposited 2016-03-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1154（555 aa） Fragment：p66 domain, residues 600-1154
Chain D 600–1027（428 aa） Fragment：p51 domain, residues 600-1027
Mutation：C280S Mutation：C280S MG MAGNESIUM ION × 2 6FT 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.1；291 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, MES
Resolution 2.90 Å R-free 0.294
5TER Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor Deposited 2016-09-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S, K172A, K173A Mutation：C280S 7AY 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile × 1 SO4 SULFATE ION × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；50 mM HEPES pH 7.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.70 Å R-free 0.267
5TUQ Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase Deposited 2016-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 domain residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 domain residues 600-1027
Mutation：C280S Mutation：C280S J63 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.1；291 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, MES
Resolution 2.71 Å R-free 0.265
5TW3 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a Non-nucleoside Inhibitor Deposited 2016-11-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S 7N1 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.85 Å R-free 0.273
5TXL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.50 Å R-free 0.225
5TXL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.50 Å R-free 0.225
5TXM STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DDS 2',3'-dideoxyadenosine triphosphate × 1 EDO 1,2-ETHANEDIOL × 4 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE,
Resolution 2.70 Å R-free 0.223
5TXM STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DDS 2',3'-dideoxyadenosine triphosphate × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE,
Resolution 2.70 Å R-free 0.223
5TXN STRUCTURE OF Q151M MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q151M, Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.55 Å R-free 0.226
5TXN STRUCTURE OF Q151M MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q151M, Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.55 Å R-free 0.226
5TXO STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：A62V, V75I, F77L, F116Y, Q151M, Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.55 Å R-free 0.228
5TXO STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：A62V, V75I, F77L, F116Y, Q151M, Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.55 Å R-free 0.228
5TXP STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：A62V, V75I, F77L, F116Y, Q151M, Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DDS 2',3'-dideoxyadenosine triphosphate × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.70 Å R-free 0.239
5TXP STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP Deposited 2016-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：A62V, V75I, F77L, F116Y, Q151M, Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 2 DDS 2',3'-dideoxyadenosine triphosphate × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 2.70 Å R-free 0.239
5UV5 Crystal Structure of a 2-Hydroxyisoquinoline-1,3-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase Deposited 2017-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 domain residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 domain residues 600-1027
Mutation：C280S Mutation：C280S MN MANGANESE (II) ION × 2 Y55 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；291 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, TRIS
Resolution 3.00 Å R-free 0.287
5UV5 Crystal Structure of a 2-Hydroxyisoquinoline-1,3-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase Deposited 2017-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1154（555 aa） Fragment：p66 domain residues 600-1154
Chain D 600–1027（428 aa） Fragment：p51 domain residues 600-1027
Mutation：C280S Mutation：C280S MN MANGANESE (II) ION × 2 Y55 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；291 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, TRIS
Resolution 3.00 Å R-free 0.287
5VQQ Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide (JLJ683), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S 9JP N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 20% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.55 Å R-free 0.255
5VQR Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S 9KG N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；50 mM imidazole pH 6.8, 14% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.55 Å R-free 0.250
5VQS Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S 9KD N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 14% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.50 Å R-free 0.242
5VQT Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S 9K7 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；50 mM imidazole pH 7.0, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.56 Å R-free 0.241
5VQU Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide (JLJ683), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66
Chain B 600–1027（428 aa） Fragment：p51
Mutation：C280S, K172A, K173A, Y181C Mutation：C280S 9JP N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.60 Å R-free 0.263
5VQV Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66
Chain B 600–1027（428 aa） Fragment：p51
Mutation：C280S, K172A, K173A, Y181C Mutation：C280S 9J1 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.58 Å R-free 0.258
5VQW Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A, Y181C Mutation：C280S 9KD N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；50 mM HEPES pH 7.0, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.50 Å R-free 0.257
5VQX Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66
Chain B 600–1027（428 aa） Fragment：p51
Mutation：C280S, K172A, K173A, Y181C Mutation：C280S 9HY N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；50 mM imidazole pH 6.8, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.40 Å R-free 0.262
5VQY Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A, K103N, Y181C Mutation：C280S 9J1 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；50 mM imidazole pH 6.8, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.35 Å R-free 0.256
5VQZ Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor Deposited 2017-05-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A, K103N, Y181C Mutation：C280S 9HY N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；50 mM imidazole pH 6.8, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.23 Å R-free 0.259
6AMO STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 7.0 Deposited 2017-08-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：I63C, C280S Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS (tris(hydroxymethyl)aminomethane), MgCl2, d4T triphosphate
Resolution 2.50 Å R-free 0.217
6AMO STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 7.0 Deposited 2017-08-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：I63C, C280S Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS (tris(hydroxymethyl)aminomethane), MgCl2, d4T triphosphate
Resolution 2.50 Å R-free 0.217
6AN2 STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 7.5 Deposited 2017-08-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.70 Å R-free 0.216
6AN2 STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 7.5 Deposited 2017-08-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.70 Å R-free 0.216
6AN8 STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 8.0 Deposited 2017-08-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.60 Å R-free 0.217
6AN8 STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 8.0 Deposited 2017-08-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.60 Å R-free 0.217
6ANQ STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 8.5 Deposited 2017-08-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.59 Å R-free 0.219
6ANQ STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 8.5 Deposited 2017-08-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.59 Å R-free 0.219
6AOC Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase Deposited 2017-08-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 domain residues 168-722
Chain B 600–1027（428 aa） Fragment：p51 domain residues 168-595
Mutation：C280S Mutation：C280S MN MANGANESE (II) ION × 2 ZW2 6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione × 1 PGE TRIETHYLENE GLYCOL × 5 EDO 1,2-ETHANEDIOL × 33 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；291 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, TRIS
Resolution 1.80 Å R-free 0.226
6AOC Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase Deposited 2017-08-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1154（555 aa） Fragment：p66 domain residues 168-722
Chain D 600–1027（428 aa） Fragment：p51 domain residues 168-595
Mutation：C280S Mutation：C280S MN MANGANESE (II) ION × 2 ZW2 6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione × 1 PGE TRIETHYLENE GLYCOL × 2 EDO 1,2-ETHANEDIOL × 35 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；291 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, TRIS
Resolution 1.80 Å R-free 0.226
6ASW STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.0 Deposited 2017-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.60 Å R-free 0.220
6ASW STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.0 Deposited 2017-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.60 Å R-free 0.220
6AVM STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.5 WITH CROSS-LINKING TO SECOND BASE TEMPLATE OVERHANG Deposited 2017-09-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.50 Å R-free 0.229
6AVM STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.5 WITH CROSS-LINKING TO SECOND BASE TEMPLATE OVERHANG Deposited 2017-09-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.50 Å R-free 0.229
6AVT STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.5 WITH CROSS-LINKING TO FIRST BASE TEMPLATE OVERHANG Deposited 2017-09-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.60 Å R-free 0.211
6AVT STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.5 WITH CROSS-LINKING TO FIRST BASE TEMPLATE OVERHANG Deposited 2017-09-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, I63C Mutation：C879S MG MAGNESIUM ION × 2 D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；PEG 8000, NaCl, CHES (N-Cyclohexyl-2-aminoethanesulfonic acid), TRIS, MgCl2, d4T triphosphate
Resolution 2.60 Å R-free 0.211
6B19 Architecture of HIV-1 reverse transcriptase initiation complex core Deposited 2017-09-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa） Fragment：UNP residues 600-1159
Chain B 600–1039（440 aa） Fragment：UNP residues 600-1039
Mutation：Q260C, C282S, E480Q Mutation：C282S No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；Beta-OG was added just prior to freezing.
cryo-EM vitrification conditions Cryogen ETHANE；Blotted for 3.5 sec before plunging into liquid ethane.
Resolution 4.50 Å
6C0J Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 Deposited 2018-01-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S K5A 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 7 EDO 1,2-ETHANEDIOL × 23 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 1.92 Å R-free 0.226
6C0K Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 Deposited 2018-01-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K103N, K172A, K173A, C280S Mutation：C280S K5A 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 2 SO4 SULFATE ION × 10 EDO 1,2-ETHANEDIOL × 30 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 1.96 Å R-free 0.219
6C0L Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 Deposited 2018-01-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：E138K, C280S K5A 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 1 SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 26 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 1.95 Å R-free 0.219
6C0N Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 25a Deposited 2018-01-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S K5C 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 22 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 2.00 Å R-free 0.222
6C0O Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a Deposited 2018-01-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K103N, K172A, K173A, C280S Mutation：C280S K5C 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 10 EDO 1,2-ETHANEDIOL × 14 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 1.90 Å R-free 0.209
6C0P Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a Deposited 2018-01-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：E138K, C280S K5C 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 9 EDO 1,2-ETHANEDIOL × 27 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 2.05 Å R-free 0.215
6C0R Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a Deposited 2018-01-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K103N, K172A, K173A, Y181C, C280S Mutation：C280S K5C 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 31 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 2.05 Å R-free 0.212
6CGF Crystal structure of HIV-1 Y188L mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 Deposited 2018-02-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 subunit, residues 600-1154
Chain B 600–1027（428 aa） Fragment：p51 subunit, residues 600-1027
Mutation：K172A, K173A, Y188L, C280S Mutation：C280S K5A 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 1 SO4 SULFATE ION × 7 EDO 1,2-ETHANEDIOL × 23 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 1.94 Å R-free 0.232
6DTW HIV-1 Reverse Transcriptase Y181C Mutant in complex with JLJ 578 Deposited 2018-06-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C282S, K175A, K174A, Y181C Mutation：C280S H9Y 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；MES, PEG 8000, spermine, magnesium sulfate, ammonium sulfate, rilpivirine
Resolution 2.74 Å R-free 0.284
6DTX Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578 Deposited 2018-06-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K175A, K174A, Y181C Mutation：C280S H9Y 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；PEG 8000, ammonium sulfate, magnesium sulfate, spermine, MES (pH 6), rilpivirine.
Resolution 3.33 Å R-free 0.237
6DUF Crystal structure of HIV-1 reverse transcriptase V106A/F227L mutant in complex with non-nucleoside inhibitor 25a Deposited 2018-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：residues 600-1154
Chain B 600–1027（428 aa） Fragment：residues 600-1027
Mutation：V106A, K172A, K173A, F227L, C280S Mutation：C280S K5C 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 9 EDO 1,2-ETHANEDIOL × 18 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 1.96 Å R-free 0.228
6DUG Crystal structure of HIV-1 reverse transcriptase K101P mutant in complex with non-nucleoside inhibitor 25a Deposited 2018-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：residues 600-1154
Chain B 600–1027（428 aa） Fragment：residues 600-1027
Mutation：K101P, K172A, K173A, C280S Mutation：C280S K5C 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 9 EDO 1,2-ETHANEDIOL × 24 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 2.23 Å R-free 0.233
6DUH Crystal structure of HIV-1 reverse transcriptase Y181I mutant in complex with non-nucleoside inhibitor 25a Deposited 2018-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：residues 168-722
Chain B 600–1027（428 aa） Fragment：residues 600-1027
Mutation：K172A, K173A, Y181I, C280S Mutation：C280S K5C 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 28 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；50 mM MES buffer (pH 6.0-6.6), 10% (v/v) polyethylene glycol (PEG) 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 10 mM spermine
Resolution 2.00 Å R-free 0.223
6ECL Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase Deposited 2018-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa） Fragment：p66 domain
Chain B 600–1027（428 aa） Fragment：p51 domain
Mutation：C879S Mutation：C879S MN MANGANESE (II) ION × 2 T90 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；277 K；PEG 3350, SODIUM POTASSIUM PHOSPHATE, BIS TRIS PROPANE
Resolution 2.38 Å R-free 0.229
6ELI Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462 Deposited 2017-09-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 BA5 methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate × 1 MG MAGNESIUM ION × 2 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.8；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, IMIDAZOLE
Resolution 2.20 Å R-free 0.221
6HAK Crystal structure of HIV-1 reverse transcriptase (RT) in complex with a double stranded RNA represents the RT transcription initiation complex prior to nucleotide incorporation Deposited 2018-08-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S, D498N Mutation：C280S MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 3.95 Å R-free 0.329
6HAK Crystal structure of HIV-1 reverse transcriptase (RT) in complex with a double stranded RNA represents the RT transcription initiation complex prior to nucleotide incorporation Deposited 2018-08-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S, D498N Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 8000, AMMONIUM SULFATE, MGCL2, GLYCEROL, SUCROSE
Resolution 3.95 Å R-free 0.329
6O9E Structure of HIV-1 Reverse Transcriptase in complex with DNA and INDOPY-1 Deposited 2019-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 4 NH4 AMMONIUM ION × 1 GOL GLYCEROL × 2 PEG DI(HYDROXYETHYL)ETHER × 2 IY1 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile × 1 PG4 TETRAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.40 Å R-free 0.242
6O9E Structure of HIV-1 Reverse Transcriptase in complex with DNA and INDOPY-1 Deposited 2019-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 2 NH4 AMMONIUM ION × 1 GOL GLYCEROL × 1 IY1 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.40 Å R-free 0.242
6OE3 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor Deposited 2019-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S, C258Q Mutation：C280S M9A 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.90 Å R-free 0.273
6OUN Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)3TC-TP Deposited 2019-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1157（558 aa）
Chain B 600–1039（440 aa）
Mutation：C280S, Q258C Mutation：C280S MG MAGNESIUM ION × 2 SO4 SULFATE ION × 3 1RZ Lamivudine Triphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；3-6% (w/v) PEG 8000, 15 mM magnesium sulfate, and 50 mM MES adjusted at pH 6.0
Resolution 2.66 Å R-free 0.259
6PRF HIV-1 Protease multiple drug resistant clinical isolate mutant PR20 with GRL-14213A Deposited 2019-07-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L10F, I13V, I15V, D30N, V32I, L33F, E35D, M36I, S37N, I47V, I54L, Q58E, I62V, L63P, C67A, A71V, I84V, N88D, L89T, L90M, C95A Mutation：Q7K, L10F, I13V, I15V, D30N, V32I, L33F, E35D, M36I, S37N, I47V, I54L, Q58E, I62V, L63P, C67A, A71V, I84V, N88D, L89T, L90M, C95A Y1 YTTRIUM ION × 9 7OA (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；1.8 M sodium chloride, 0.1 M sodium acetate pH 5.5, 0.01M yittrium chloride
Resolution 1.21 Å R-free 0.190
6UL5 Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor Deposited 2019-10-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S QAG 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile × 1 SO4 SULFATE ION × 7 EDO 1,2-ETHANEDIOL × 6 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；277 K；10%(v/v) PEG 8000, 4%(v/v) PEG 400, 100 mM MES pH 6.3, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 2.23 Å R-free 0.245
6VUG Diabody bound to a Reverse Transcriptase Aptamer Complex Deposited 2020-02-15 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: pentameric
Chain A 600–1154（555 aa） Fragment：p66 subunit, residues 600-1154
Not recorded SO4 SULFATE ION × 11 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.4 M Ammonium Sulfate 0.1 M HEPES pH 7.8 0.1 M NaCl
Resolution 3.00 Å R-free 0.255
6WAZ +1 extended HIV-1 reverse transcriptase initiation complex core (pre-translocation state) Deposited 2020-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1039（440 aa）
Mutation：Q258C, E478Q No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；Full complex was prepared 5-8 hours before freezing. Beta-OG was added just prior to freezing.
cryo-EM vitrification conditions Cryogen ETHANE；3 microliters applied, 2s pre-blot, 1.5s blot.
Resolution 4.10 Å
6WB0 +3 extended HIV-1 reverse transcriptase initiation complex core (pre-translocation state) Deposited 2020-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1039（440 aa）
Mutation：Q258C, E478Q Mutation：C879S No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；Full complex was prepared 5-8 hours before freezing. Beta-OG was added just prior to freezing.
cryo-EM vitrification conditions Cryogen ETHANE；3 microliters applied, 2s pre-blot, 2.5s blot.
Resolution 4.20 Å
6WB1 +3 extended HIV-1 reverse transcriptase initiation complex core (intermediate state) Deposited 2020-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1039（440 aa）
Mutation：Q258C, E478Q No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；Full complex was prepared 5-8 hours before freezing. Beta-OG was added just prior to freezing.
cryo-EM vitrification conditions Cryogen ETHANE；3 microliters applied, 2s pre-blot, 2.5s blot.
Resolution 4.70 Å
6WB2 +3 extended HIV-1 reverse transcriptase initiation complex core (displaced state) Deposited 2020-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1039（440 aa）
Mutation：Q258C, E478Q Mutation：C879S No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；Full complex was prepared 5-8 hours before freezing. Beta-OG was added just prior to freezing.
cryo-EM vitrification conditions Cryogen ETHANE；3 microliters applied, 2s pre-blot, 2.5s blot.
Resolution 4.50 Å
6X47 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S 7AX 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.77 Å R-free 0.267
6X49 Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A, Y181C Mutation：C280S 7AX 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.75 Å R-free 0.251
6X4A Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A, Y181C Mutation：C280S 7AY 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.54 Å R-free 0.269
6X4B Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-5-fluoro-8-methyl-2-naphthonitrile (JLJ655), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S UMY 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile × 1 SO4 SULFATE ION × 4 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.50 Å R-free 0.259
6X4C Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-5,8-dimethyl-2-naphthonitrile (JLJ658), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S UNS 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.86 Å R-free 0.258
6X4D Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(cyclopropylmethyl)-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ678), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S UO4 5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.65 Å R-free 0.258
6X4E Crystal Structure of HIV-1 Reverse Transcriptase in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A Mutation：C280S UMV methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.60 Å R-free 0.259
6X4F Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor Deposited 2020-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, K172A, K173A, Y181C Mutation：C280S UMV methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.72 Å R-free 0.252
7AHX HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR WITH BOUND MANGANESE Deposited 2020-09-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S MN MANGANESE (II) ION × 2 REK D-Aspartate Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.73 Å R-free 0.254
7AHX HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR WITH BOUND MANGANESE Deposited 2020-09-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S MN MANGANESE (II) ION × 2 REK D-Aspartate Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.73 Å R-free 0.254
7AID HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR Deposited 2020-09-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 3.15 Å R-free 0.250
7AID HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR Deposited 2020-09-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S REK D-Aspartate Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 3.15 Å R-free 0.250
7AIF HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S MN MANGANESE (II) ION × 2 RE5 L-Glutamate Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.75 Å R-free 0.249
7AIF HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S MN MANGANESE (II) ION × 2 RE5 L-Glutamate Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.75 Å R-free 0.249
7AIG HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.95 Å R-free 0.257
7AIG HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S RE5 L-Glutamate Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.95 Å R-free 0.257
7AII HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR WITH BOUND MANGANESE Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S MN MANGANESE (II) ION × 2 RFE L-Methionine Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.62 Å R-free 0.255
7AII HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR WITH BOUND MANGANESE Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S MN MANGANESE (II) ION × 2 RFE L-Methionine Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.62 Å R-free 0.255
7AIJ HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.95 Å R-free 0.263
7AIJ HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR Deposited 2020-09-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：Q258C, C280S Mutation：C280S RFE L-Methionine Tenofovir × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% v/v PEG Smear Broad, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl
Resolution 2.95 Å R-free 0.263
7KJV Structure of HIV-1 reverse transcriptase initiation complex core Deposited 2020-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1039（440 aa）
Mutation：Q258C, E478Q MG MAGNESIUM ION × 1 BOG octyl beta-D-glucopyranoside × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
7KJW Structure of HIV-1 reverse transcriptase initiation complex core with efavirenz Deposited 2020-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1039（440 aa）
Mutation：Q258C, E478Q MG MAGNESIUM ION × 1 EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å
7KJX Structure of HIV-1 reverse transcriptase initiation complex core with nevirapine Deposited 2020-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1159（560 aa）
Chain B 600–1039（440 aa）
Mutation：Q258C, E478Q MG MAGNESIUM ION × 1 NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.10 Å
7KRC Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709) Deposited 2020-11-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded X2J 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.65 Å R-free 0.265
7KRD Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702) Deposited 2020-11-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded X2S 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.70 Å R-free 0.268
7KRE Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704) Deposited 2020-11-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded X2V 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.73 Å R-free 0.261
7KRF Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710) Deposited 2020-11-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded X2G 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.60 Å R-free 0.265
7KWU Crystal Structure of HIV-1 RT in Complex with 16c (K07-15) Deposited 2020-12-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 5 MG MAGNESIUM ION × 1 K7F 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；10%(v/v) PEG 8000, 4%(v/v) PEG 400, 100 mM MES pH 6.3-6.6, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 2.02 Å R-free 0.259
7LPW Crystal Structure of HIV-1 RT in Complex with NBD-14189 Deposited 2021-02-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S SO4 SULFATE ION × 4 DMS DIMETHYL SULFOXIDE × 3 YBA ~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.6；277 K；10% PEG 8,000, 4% PEG 400, 100 mM imidazole pH 6.6,10 mM spermine, 15 mM MgSO4,100 mM (NH4)2SO4, and 5 mM tris(2-carboxyethyl)phosphine(TCEP)
Resolution 2.32 Å R-free 0.248
7LPX Crystal Structure of HIV-1 RT in Complex with NBD-14270 Deposited 2021-02-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S SO4 SULFATE ION × 4 YB7 ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.6；277 K；10% PEG 8,000, 4% PEG 400, 100 mM imidazole pH 6.6,10 mM spermine, 15 mM MgSO4,100 mM (NH4)2SO4, and 5 mM tris(2-carboxyethyl)phosphine(TCEP)
Resolution 2.45 Å R-free 0.250
7LQU Crystal Structure of HIV-1 RT in Complex with NBD-14075 Deposited 2021-02-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S YBD ~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.6；277 K；10% PEG 8,000, 4% PEG 400, 100 mM imidazole pH 6.6,10 mM spermine, 15 mM MgSO4,100 mM (NH4)2SO4, and 5 mM tris(2-carboxyethyl)phosphine(TCEP)
Resolution 2.60 Å R-free 0.310
7LRI Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion Deposited 2021-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S TTP THYMIDINE-5'-TRIPHOSPHATE × 1 CA CALCIUM ION × 1 GOL GLYCEROL × 5 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.05 Å R-free 0.244
7LRI Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion Deposited 2021-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S TTP THYMIDINE-5'-TRIPHOSPHATE × 1 CA CALCIUM ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.05 Å R-free 0.244
7LRM Structure of HIV-1 Reverse Transcriptase in complex with DNA, dCTP, and CA(2+) ion Deposited 2021-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 1 GOL GLYCEROL × 6 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.14 Å R-free 0.244
7LRM Structure of HIV-1 Reverse Transcriptase in complex with DNA, dCTP, and CA(2+) ion Deposited 2021-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 1 GOL GLYCEROL × 6 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 1 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 3.14 Å R-free 0.244
7LRX Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dCTP, and CA(2+) ion Deposited 2021-02-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 1 1S0 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one × 1 CA CALCIUM ION × 1 NH4 AMMONIUM ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.90 Å R-free 0.247
7LRX Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dCTP, and CA(2+) ion Deposited 2021-02-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 1 1S0 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one × 1 CA CALCIUM ION × 1 NH4 AMMONIUM ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.90 Å R-free 0.247
7LRY Structure of HIV-1 Reverse Transcriptase in complex with DNA, (-)FTC-TP, and CA(2+) ion Deposited 2021-02-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 2 GOL GLYCEROL × 7 PG4 TETRAETHYLENE GLYCOL × 1 NH4 AMMONIUM ION × 1 CA CALCIUM ION × 1 1RY [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.45 Å R-free 0.222
7LRY Structure of HIV-1 Reverse Transcriptase in complex with DNA, (-)FTC-TP, and CA(2+) ion Deposited 2021-02-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S SO4 SULFATE ION × 1 GOL GLYCEROL × 5 NH4 AMMONIUM ION × 1 CA CALCIUM ION × 1 1RY [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.45 Å R-free 0.222
7LSK Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dTTP, and CA(2+) ion Deposited 2021-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S CA CALCIUM ION × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 XRF 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione × 1 NH4 AMMONIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.70 Å R-free 0.253
7LSK Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dTTP, and CA(2+) ion Deposited 2021-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain C 600–1154（555 aa）
Chain D 600–1027（428 aa）
Mutation：C280S, D498N Mutation：C280S CA CALCIUM ION × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 XRF 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione × 1 NH4 AMMONIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；10-12% PEG 8000, 50 MM BISTRIS-PROPANE PH 7.2, 50 MM AMMONIUM SULFATE, 5% GLYCEROL, 5% SUCROSE
Resolution 2.70 Å R-free 0.253
7OT6 HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND inhibitor RMC-282 Deposited 2021-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.20 Å R-free 0.258
7OT6 HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND inhibitor RMC-282 Deposited 2021-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 1I4 (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19.5% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.20 Å R-free 0.258
7OTA HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-230 Deposited 2021-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.00 Å R-free 0.269
7OTA HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-230 Deposited 2021-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 1I1 ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.00 Å R-free 0.269
7OTK HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-233 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 2.95 Å R-free 0.271
7OTK HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-233 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 1IA (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 2.95 Å R-free 0.271
7OTN HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded MN MANGANESE (II) ION × 1 1IH (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.40 Å R-free 0.254
7OTN HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded MN MANGANESE (II) ION × 1 1IH (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.40 Å R-free 0.254
7OTX HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-257 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.45 Å R-free 0.251
7OTX HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-257 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 1IK (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.45 Å R-free 0.251
7OTZ HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.10 Å R-free 0.257
7OTZ HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259 Deposited 2021-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 1IO (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.10 Å R-free 0.257
7OUT HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264 Deposited 2021-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.20 Å R-free 0.265
7OUT HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264 Deposited 2021-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded MG MAGNESIUM ION × 1 1KK (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；16-19% V/V PEG SMEAR BROAD, 0.2 M (NH4)2SO4, 0.1 M TRIS-HCL
Resolution 3.20 Å R-free 0.265
7OXQ Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket. Deposited 2021-06-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded CD CADMIUM ION × 9 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；11-12% v/v PEG Smear Broad, 10% w/v sucrose, 50 mM PIPES-NaOH pH 6.5, 0.1 M (NH4)2SO4, 5 mM MgCl2, 5 mM CdCl2
Resolution 3.30 Å R-free 0.296
7OXQ Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket. Deposited 2021-06-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded CD CADMIUM ION × 12 2NU 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；11-12% v/v PEG Smear Broad, 10% w/v sucrose, 50 mM PIPES-NaOH pH 6.5, 0.1 M (NH4)2SO4, 5 mM MgCl2, 5 mM CdCl2
Resolution 3.30 Å R-free 0.296
7OZ2 Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket Deposited 2021-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded CD CADMIUM ION × 16 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；11-12% v/v PEG Smear Broad, 10% w/v sucrose, 50 mM PIPES-NaOH pH 6.5, 0.1 M (NH4)2SO4, 5 mM MgCl2, 5 mM CdCl2
Resolution 2.85 Å R-free 0.257
7OZ2 Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket Deposited 2021-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded CD CADMIUM ION × 11 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；11-12% v/v PEG Smear Broad, 10% w/v sucrose, 50 mM PIPES-NaOH pH 6.5, 0.1 M (NH4)2SO4, 5 mM MgCl2, 5 mM CdCl2
Resolution 2.85 Å R-free 0.257
7OZ5 Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 166 at the transient P-pocket. Deposited 2021-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Not recorded CD CADMIUM ION × 9 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；11-12% v/v PEG Smear Broad, 10% w/v sucrose, 50 mM PIPES-NaOH pH 6.5, 0.1 M (NH4)2SO4, 5 mM MgCl2, 5 mM CdCl2
Resolution 3.37 Å R-free 0.265
7OZ5 Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 166 at the transient P-pocket. Deposited 2021-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Not recorded CD CADMIUM ION × 9 3IR (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；11-12% v/v PEG Smear Broad, 10% w/v sucrose, 50 mM PIPES-NaOH pH 6.5, 0.1 M (NH4)2SO4, 5 mM MgCl2, 5 mM CdCl2
Resolution 3.37 Å R-free 0.265
7OZW Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment 166 at the transient P-pocket Deposited 2021-06-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa） Fragment：P66 subunit
Chain B 600–1027（428 aa） Fragment：P51 subunit
Not recorded 3IR (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.38 Å
7P15 Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment F04 at the transient P-pocket Deposited 2021-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa） Fragment：P66 subunit
Chain B 600–1027（428 aa） Fragment：P51 subunit
Not recorded 4OI (1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.58 Å
7SEP Cryo-EM Structure of the RT component of the HIV-1 Pol Polyprotein Deposited 2021-10-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 479–1447（969 aa） Fragment：PR-RT portion, residues 479-1447
Chain B 479–1447（969 aa） Fragment：PR-RT portion, residues 479-1447
Mutation：D131A, L765D, F766D Mutation：D131A, L765D, F766D No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.80 Å
7SIF Crystal Structure of HLA B*3505 in complex with NPDIVIYQY, an 9-mer epitope from HIV-I Deposited 2021-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 774–782（9 aa） Fragment：UNP residues 774-782
Not recorded PEG DI(HYDROXYETHYL)ETHER × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.1M BIS-TRIS, 25% PEG3350
Resolution 1.73 Å R-free 0.230
7SIG Crystal Structure of HLA B*3501 in complex with NPDIVIYQY, an 9-mer epitope from HIV-I Deposited 2021-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 774–782（9 aa） Fragment：UNP residues 774-782
Not recorded FLC CITRATE ANION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2M Ammonium Acetate, 20% PEG4000
Resolution 1.74 Å R-free 0.216
7SIH Crystal Structure of HLA B*3503 in complex with NPDIVIYQY, an 9-mer epitope from HIV-I Deposited 2021-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 774–782（9 aa） Fragment：UNP residues 774-782
Not recorded GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1M HEPES, 20% PEG8000
Resolution 1.90 Å R-free 0.232
7SJX Cryo-EM Structure of the PR-RT components of the HIV-1 Pol Polyprotein Deposited 2021-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 479–1447（969 aa） Fragment：PR-RT portion, residues 479-1447
Chain B 479–1447（969 aa） Fragment：PR-RT portion, residues 479-1447
Mutation：D131A, L765D, F766D Mutation：D131A, L765D, F766D No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 8.20 Å
7SNL Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide Deposited 2021-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–363（231 aa）
Mutation：A14C, E45C, W184A, M185A 9VI N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide × 6 IOD IODIDE ION × 24 CL CHLORIDE ION × 42 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；0.2M NaI, 9% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5
Resolution 2.39 Å R-free 0.261
7SNN Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetamide Deposited 2021-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–363（231 aa）
Mutation：A14C, E45C, W184A, M185A IOD IODIDE ION × 18 9WW N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide × 6 CL CHLORIDE ION × 42 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；0.275M NaI, 7.5% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5
Resolution 2.37 Å R-free 0.233
7SNP Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530) Deposited 2021-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded 9UV (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5
Resolution 2.89 Å R-free 0.272
7SNQ Hexamer HIV-1 CA in complex with CPSF6 peptide and IP6 ligand Deposited 2021-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 12 PDB declaration: dodecameric
Chain A 133–363（231 aa）
Chain B 133–363（231 aa）
Chain C 133–363（231 aa）
Chain D 133–363（231 aa）
Chain E 133–363（231 aa）
Chain F 133–363（231 aa）
Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A IHP INOSITOL HEXAKISPHOSPHATE × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1M Tris pH 8.2, 8% peg 8000, 5% Glycerol
Resolution 2.81 Å R-free 0.282
7SNQ Hexamer HIV-1 CA in complex with CPSF6 peptide and IP6 ligand Deposited 2021-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 12 PDB declaration: dodecameric
Chain G 133–363（231 aa）
Chain H 133–363（231 aa）
Chain I 133–363（231 aa）
Chain J 133–363（231 aa）
Chain K 133–363（231 aa）
Chain L 133–363（231 aa）
Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A IHP INOSITOL HEXAKISPHOSPHATE × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1M Tris pH 8.2, 8% peg 8000, 5% Glycerol
Resolution 2.81 Å R-free 0.282
7SNZ Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((2-((4-cyanophenyl)amino)pyrimidin-4-yl)amino)-5,7-dimethylindolizine-2-carbonitrile (JLJ604) Deposited 2021-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded 9WI (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 4 PUT 1,4-DIAMINOBUTANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5
Resolution 2.37 Å R-free 0.245
7SO1 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) Deposited 2021-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded 9W3 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5
Resolution 2.73 Å R-free 0.264
7SO2 Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) Deposited 2021-10-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：Y181C 9W3 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5
Resolution 3.09 Å R-free 0.282
7SO3 Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) Deposited 2021-10-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K103N, Y181C 9W3 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5
Resolution 2.77 Å R-free 0.272
7SO4 Crystal Structure of HIV-1 Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor Deposited 2021-10-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：Y181C M9A 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.95 Å R-free 0.274
7SO6 Crystal Structure of HIV-1 K103N, Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor Deposited 2021-10-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Not recorded M9A 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0 mM MES pH 6.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.79 Å R-free 0.275
7TAZ Crystal structure of HIV-1 reverse transcriptase (RT) in complex with VM-1500A, a non-nucleoside RT inhibitor Deposited 2021-12-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C180S Mutation：C280S VM5 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；PEG 8,000, ammonium sulfate, Bis tris propane, ethylene glycol
Resolution 2.40 Å R-free 0.279
7U5Z Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 Deposited 2022-03-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S Mutation：C879S LE8 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277.15 K；50 mM imidazole pH 6.4, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.30 Å R-free 0.280
7Z24 Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine Deposited 2022-02-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa） Fragment：P51 subunit
Not recorded NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.32 Å
7Z29 Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine Deposited 2022-02-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：M184I Mutation：E138K NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.38 Å
7Z2D Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with rilpivirine Deposited 2022-02-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa） Fragment：P51 subunit
Not recorded T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.38 Å
7Z2E Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with rilpivirine Deposited 2022-02-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：M184I Mutation：E138K T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.45 Å
7Z2G Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with doravirine Deposited 2022-02-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa） Fragment：P51 subunit
Not recorded 2KW 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.65 Å
7Z2H Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with doravirine Deposited 2022-02-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：M184I Mutation：E138K 2KW 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.58 Å
8DX2 HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 5 EDO 1,2-ETHANEDIOL × 4 MG MAGNESIUM ION × 1 V06 3-bromopyridin-4-amine × 4 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 2.00 Å R-free 0.243
8DX3 HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S 4JH 1-(3-bromophenyl)methanamine × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 9 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 2.06 Å R-free 0.228
8DX8 HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 site Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S W15 2-(2-chloro-6-fluorophenyl)ethan-1-amine × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 7 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 1.85 Å R-free 0.223
8DXB HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K174A, K175A, C282S Mutation：C280S FIC 5-fluoroindole-2-carboxylic acid × 2 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 9 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFREL NKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIF QSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWT VQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYD PSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET WWTEYWQATWIPEWEFVNTPPLVKLWYQ
Resolution 2.10 Å R-free 0.235
8DXE HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S 0IF 2-amino-6-fluorobenzonitrile × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 7 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 1.85 Å R-free 0.217
8DXG HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 site Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S U4D 5-(trifluoromethyl)pyridin-2-one × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 9 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 2.10 Å R-free 0.225
8DXH HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S JBQ 5-fluoranyl-3,4-dihydroquinazolin-4-ol × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 12 EDO 1,2-ETHANEDIOL × 2 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 1.80 Å R-free 0.213
8DXI HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K174A, K175A, C282S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 7 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 FMQ [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 1.95 Å R-free 0.218
8DXJ HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 6 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 U43 N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 1.80 Å R-free 0.207
8DXK HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 6 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 4 BYZ 4-bromo-1H-pyrazole × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 2.00 Å R-free 0.215
8DXL HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 5 EDO 1,2-ETHANEDIOL × 5 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 4 PYZ 4-IODOPYRAZOLE × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 2.25 Å R-free 0.208
8DXM HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site Deposited 2022-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S BML 4-BROMOPHENOL × 1 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile × 1 DMS DIMETHYL SULFOXIDE × 9 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 3 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP
Resolution 1.99 Å R-free 0.208
8FE8 Crystal Structure of HIV-1 RT in Complex with the non-nucleoside inhibitor 18b1 Deposited 2022-12-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S XRB 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile × 1 SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；10%(v/v) PEG 8000, 4%(v/v) PEG 400, 100 mM MES pH 6.3-6.6, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 2.50 Å R-free 0.277
8FFX Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 19980 Deposited 2022-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S DMS DIMETHYL SULFOXIDE × 1 XU9 ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate × 1 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；10%(v/v) PEG 8000, 4%(v/v) PEG 400, 100 mM imidazole pH 6.6, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 2.42 Å R-free 0.266
8STP Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C280S, Y181C, K172A, K173A 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；50 mM HEPES pH 7.5, 12% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 3.09 Å R-free 0.252
8STQ Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：Y181C, C280S, K172A, K173A Mutation：C280S 3LQ 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；50 mM MES pH 7.0, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.96 Å R-free 0.278
8STR Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：Y181C, C280S, K172A, K173A Mutation：C280S 7N1 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；50 mM MES/Imidazole/HEPES pH 6.0-7.0, 16-20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.77 Å R-free 0.268
8STS Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1155（556 aa）
Chain D 600–1027（428 aa）
Mutation：Y181C, V106A, C280S, K172A, K173A Mutation：C280S 7N1 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；50 mM HEPES pH 7.0, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 3.02 Å R-free 0.285
8STS Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1155（556 aa）
Chain B 600–1027（428 aa）
Mutation：Y181C, V106A, C280S, K172A, K173A Mutation：C280S 7N1 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；50 mM HEPES pH 7.0, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 3.02 Å R-free 0.285
8STT Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1155（556 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, Y181C, V106A, K172A, K173A Mutation：C879S MG MAGNESIUM ION × 1 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.62 Å R-free 0.291
8STT Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1155（556 aa）
Chain D 600–1027（428 aa）
Mutation：C879S, Y181C, V106A, K172A, K173A Mutation：C879S MG MAGNESIUM ION × 1 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.62 Å R-free 0.291
8STU Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：Y181C, V106A, C280S, K172A, K173A Mutation：C280S MG MAGNESIUM ION × 1 H9Y 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；50 mM MES pH 6.0, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.76 Å R-free 0.280
8STV Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1155（556 aa）
Chain B 600–1027（428 aa）
Mutation：Y181C, V106A, C280S, K172A, K173A Mutation：C280S SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 1 3LQ 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 16% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.78 Å R-free 0.276
8STV Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor Deposited 2023-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1155（556 aa）
Chain D 600–1027（428 aa）
Mutation：Y181C, V106A, C280S, K172A, K173A Mutation：C280S EDO 1,2-ETHANEDIOL × 1 3LQ 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 16% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.78 Å R-free 0.276
8U69 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-chloro-5-(4-chloro-2-(2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)benzonitrile (JLJ334), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VQ0 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；50 mM MES pH 5.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.45 Å R-free 0.260
8U6A Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (JLJ729), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VQK N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；50 mM MES pH 5.0, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.37 Å R-free 0.271
8U6B Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acrylamide (JLJ731), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A VTN N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}prop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；50 mM MES pH 5.5, 21.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.35 Å R-free 0.264
8U6C Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acetamide (JLJ732), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VWU 2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；50 mM MES pH 5.0, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.70 Å R-free 0.268
8U6D Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy)ethyl)-N-methylacrylamide (JLJ736), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VTS N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；50 mM MES pH 5.0, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.33 Å R-free 0.266
8U6E Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)-N-methylacrylamide (JLJ738), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VTV N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM Imidazole pH 6.0, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.31 Å R-free 0.293
8U6F Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy)ethyl)-N-methylacrylamide (JLJ742), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1151（552 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VU8 N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM Imidazole pH 6.5, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.69 Å R-free 0.284
8U6G Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1152（553 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VVE 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；50 mM Imidazole pH 6.8, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.77 Å R-free 0.270
8U6H Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VVE 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile × 1 PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；277 K；50 mM Imidazole pH 6.3, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.99 Å R-free 0.279
8U6H Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 600–1153（554 aa）
Chain D 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VVE 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；277 K；50 mM Imidazole pH 6.3, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.99 Å R-free 0.279
8U6I Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ745), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VVN N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide × 1 MG MAGNESIUM ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；277 K；50 mM Imidazole pH 6.3, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.46 Å R-free 0.278
8U6J Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ746), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VR9 N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；50 mM HEPES pH 7.0, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.64 Å R-free 0.274
8U6K Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ747), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VRF N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide × 1 MG MAGNESIUM ION × 2 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；50 mM MES pH 5.0, 11% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.72 Å R-free 0.276
8U6L Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ748), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VRQ N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide × 1 MG MAGNESIUM ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；50 mM MES pH 5.5, 11% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.49 Å R-free 0.267
8U6M Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-chloro-2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ751), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VW2 N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7；277 K；50 mM HEPES pH 7.0, 22.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.62 Å R-free 0.266
8U6N Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ752), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1136（537 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VWK 3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；50 mM Tris pH 7.5, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.74 Å R-free 0.291
8U6O Crystal Structure of HIV-1 Reverse Transcriptase in Complex with5-(2-(3-oxo-3-(pyrrolidin-1-yl)propoxy)phenoxy)-2-naphthonitrile (JLJ753), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VWB 5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；50 mM MES pH 6.0, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.48 Å R-free 0.269
8U6P Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ754), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VOI 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide × 1 PO4 PHOSPHATE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；50 mM MES pH 5.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.81 Å R-free 0.260
8U6Q Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-oxo-3-(pyrrolidin-1-yl)propoxy)phenoxy)indolizine-2-carbonitrile (JLJ755), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VOU (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；277 K；50 mM Imidazole pH 6.3, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.55 Å R-free 0.270
8U6R Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N-(2,2-difluoroethyl)propanamide (JLJ756), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1151（552 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VP2 3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide × 1 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；50 mM Imidazole pH 6.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.87 Å R-free 0.261
8U6S Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-morpholino-3-oxopropoxy)phenoxy)indolizine-2-carbonitrile (JLJ757), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1151（552 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VPB (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile × 1 PO4 PHOSPHATE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；50 mM Imidazole pH 6.8, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.99 Å R-free 0.299
8U6T Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ758), a non-nucleoside inhibitor Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：C879S, K172A, K173A Mutation：C879S VO8 5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile × 1 PO4 PHOSPHATE ION × 3 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；50 mM MES pH 5.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.25 Å R-free 0.287
8VB6 Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.70 Å
8VB7 Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N MG MAGNESIUM ION × 1 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.50 Å
8VB8 Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.00 Å
8VB9 Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
8VBC Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
8VBD Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.70 Å
8VBE Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.60 Å
8VBF Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 POP PYROPHOSPHATE 2- × 1 MG MAGNESIUM ION × 3 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
8VBG Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N F2A 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine × 1 MG MAGNESIUM ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.40 Å
8VBH Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 UNX UNKNOWN LIGAND × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.20 Å
8VBI Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM Deposited 2023-12-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: trimeric
Chain A 600–1154（555 aa） Fragment：UNP residues 600-1154
Chain B 600–1027（428 aa） Fragment：UNP residues 600-1027
Mutation：C280S D498N DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.30 Å
8VU9 Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3 Deposited 2024-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1153（554 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S WB3 (2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile × 1 SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 5 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；10% (v/v) poly(ethylene glycol) (PEG) 8000, 4% (v/v) PEG 400, 100 mM MES, pH 6.3, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 1.99 Å R-free 0.244
8VUB Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5e2 Deposited 2024-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S Mutation：C280S PKX 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide × 1 SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 5 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；10% (v/v) poly(ethylene glycol) (PEG) 8000, 4% (v/v) PEG 400, 100 mM MES pH 6.3, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 2.18 Å R-free 0.242
8VUF Crystal structure of GH9 (K101P, K103N, V108I) HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3 Deposited 2024-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S, K101P, K103N, V108I Mutation：C280S SO4 SULFATE ION × 8 WB3 (2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；10% (v/v) poly(ethylene glycol) (PEG) 8000, 4% (v/v) PEG 400, 100 mM MES pH 6.3, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 2.36 Å R-free 0.247
8VUM Crystal structure of GH9 (K101P, K103N, V108I) HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5e2 Deposited 2024-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Mutation：K172A, K173A, C280S, K101P, K103N, V108I Mutation：C280S EDO 1,2-ETHANEDIOL × 5 SO4 SULFATE ION × 7 DMS DIMETHYL SULFOXIDE × 1 MG MAGNESIUM ION × 1 PKX 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；10% (v/v) poly(ethylene glycol) (PEG) 8000, 4% (v/v) PEG 400, 100 mM MES pH 6.3, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine
Resolution 2.15 Å R-free 0.265
9MXB Crystal Structure of WT HIV-1 Reverse Transcriptase in Complex with 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy] phenoxy}naphthalene-2-carbonitrile (JLJ648), a non-nucleoside inhibitor Deposited 2025-01-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1027（428 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 3 SO4 SULFATE ION × 2 A1BTU 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；50 mM Citric Acid pH 5.5, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
Resolution 2.37 Å R-free 0.275
9MXQ Cryo-EM Structure of HIV-1 Reverse Transcriptase p66 Homodimer Deposited 2025-01-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1154（555 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7；50mM Tris pH 7.0, 25mM NaCl, 5% Glycerol, 1mM TCEP
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.85 Å
9MXR Cryo-EM Structure of HIV-1 Reverse Transcriptase p66 Homodimer in Complex with 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy] phenoxy}naphthalene-2-carbonitrile (JLJ648), a Non-nucleoside Inhibitor Deposited 2025-01-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1154（555 aa）
Not recorded A1BTU 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7；50mM Tris pH 7.0, 25mM NaCl, 5% Glycerol, 1mM TCEP
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.05 Å
9MXS Cryo-EM Structure of HIV-1 Reverse Transcriptase p66 Homodimer in Complex with 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy] phenoxy}naphthalene-2-carbonitrile, a Non-nucleoside Inhibitor, with an Additional Pocket of Density Deposited 2025-01-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 600–1154（555 aa）
Chain B 600–1154（555 aa）
Not recorded A1BTU 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7；50mM Tris pH 7.0, 25mM NaCl, 5% Glycerol, 1mM TCEP
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.09 Å
9MXT Cryo-EM Structure of HIV-1 Reverse Transcriptase p66 tetramer in Complex with 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile (JLJ648), a Non-nucleoside Inhibitor Deposited 2025-01-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 600–1154（555 aa）
Chain B 600–1154（555 aa）
Chain C 600–1154（555 aa）
Chain D 600–1154（555 aa）
Not recorded A1BTU 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7；50mM Tris pH 7.0, 25mM NaCl, 5% Glycerol, 1mM TCEP
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.43 Å
9NW9 CA117v2v8 Fab bound to HLA-E-RL9HIV Deposited 2025-03-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric
Chain P 275–283（9 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M magnesium chloride, 20% PEG 3350
Resolution 2.30 Å R-free 0.239

383 other PDB entries and 469 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name POL_HV1B1
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–558； UniProt 599–1156

HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51)

Human immunodeficiency virus 1

UniProt P03367

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 599–1025 Not recorded HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) × 1 （P03366） AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions Resolution 2.80 Å

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 1HNI Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1A8K CRYSTALLOGRAPHIC ANALYSIS OF HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE WITH AN ANALOG OF THE CONSERVED CA-P2 SUBSTRATE: INTERACTIONS WITH FREQUENTLY OCCURRING GLUTAMIC ACID RESIDUE AT P2' POSITION OF SUBSTRATES Deposited 1998-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.7；pH 4.7
Resolution 2.00 Å R-free 0.319
1A8K CRYSTALLOGRAPHIC ANALYSIS OF HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE WITH AN ANALOG OF THE CONSERVED CA-P2 SUBSTRATE: INTERACTIONS WITH FREQUENTLY OCCURRING GLUTAMIC ACID RESIDUE AT P2' POSITION OF SUBSTRATES Deposited 1998-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 69–167（99 aa）
Chain E 69–167（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.7；pH 4.7
Resolution 2.00 Å R-free 0.319
1A94 STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROTEASES Deposited 1998-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：Q7K, L33I, K43E, L63I, C67A, C95A Mutation：Q7K, L33I, K43E, L63I, C67A, C95A 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.7；pH 4.7
Resolution 2.00 Å R-free 0.281
1A94 STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROTEASES Deposited 1998-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 69–167（99 aa）
Chain E 69–167（99 aa）
Mutation：Q7K, L33I, K43E, L63I, C67A, C95A Mutation：Q7K, L33I, K43E, L63I, C67A, C95A 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.7；pH 4.7
Resolution 2.00 Å R-free 0.281
1D4S HIV-1 PROTEASE V82F/I84V DOUBLE MUTANT/TIPRANAVIR COMPLEX Deposited 1999-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：V82F, I84V Mutation：V82F, I84V TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.4；pH 5.4
Resolution 2.50 Å R-free 0.294
1D4Y HIV-1 PROTEASE TRIPLE MUTANT/TIPRANAVIR COMPLEX Deposited 1999-10-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.4；pH 5.4
Resolution 1.97 Å R-free 0.216
1DAZ Structural and kinetic analysis of drug resistant mutants of HIV-1 protease Deposited 1999-11-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 500–598（99 aa）
Chain D 500–598（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A, K45I Mutation：Q7K, L33I, L63I, C67A, C95A, K45I 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；297 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%, SATURATED AMMONIUM SULPHATE 25-50%, PROTEIN 2-5 MG/ML, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 1.55 Å R-free 0.256
1DIF HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285 Deposited 1995-10-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded BME BETA-MERCAPTOETHANOL × 2 A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.70 Å
1FQX CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR Deposited 2000-09-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；291 K；ammonium acetate, sodium Citrate, PEG 4000, pH 5.8. VAPOR DIFFUSION, HANGING DROP at 291 K
Resolution 3.10 Å
1HHP THE THREE-DIMENSIONAL STRUCTURE OF THE ASPARTYL PROTEASE FROM THE HIV-1 ISOLATE BRU Deposited 1992-05-27 Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å
1HPO HIV-1 PROTEASE TRIPLE MUTANT/U103265 COMPLEX Deposited 1996-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；CRYSTALS WERE GROWN AT ROOM TEMPERATURE IN 10 UL HANGING DROPS OF EQUAL VOLUMES OF PROTEIN/INHIBITOR COMPLEX AND THE PRECIPITANT OF 0.75, 1.0 1.5 2.0 M NACL AT PH'S 4.8, 5.0 AND 5.2 (0.1 M ACETATE BUFFER) AND AT PH'S 5.4, 5.6 AND 5.8 (0.1 M CITRATE BUFFER)., vapor diffusion - hanging drop
Resolution 2.50 Å
1HPX HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR KNI-272 Deposited 1995-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded KNI (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å
1HSG CRYSTAL STRUCTURE AT 1.9 ANGSTROMS RESOLUTION OF HUMAN IMMUNODEFICIENCY VIRUS (HIV) II PROTEASE COMPLEXED WITH L-735,524, AN ORALLY BIOAVAILABLE INHIBITOR OF THE HIV PROTEASES Deposited 1995-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å
1HVL INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE Deposited 1994-01-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å
1IIQ CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH A HYDROXYETHYLAMINE PEPTIDOMIMETIC INHIBITOR Deposited 2001-04-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：HIV-1 PROTEASE
Chain B 69–167（99 aa） Fragment：HIV-1 PROTEASE
Not recorded 0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；280 K；ammonium phosphate, sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP at 280K
Resolution 1.83 Å R-free 0.204
1LZQ Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with an ethylenamine peptidomimetic inhibitor BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2 Deposited 2002-06-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：A71V, V82T, I84V Mutation：A71V, V82T, I84V 0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 BME BETA-MERCAPTOETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；NaCl, GLYCEROL, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.20 Å R-free 0.252
1M0B HIV-1 protease in complex with an ethyleneamine inhibitor Deposited 2002-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded 0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；citrate buffer, pH 4.6, NaCl, VAPOR DIFFUSION, HANGING DROP at 298K
Resolution 2.45 Å R-free 0.242
1MRW Structure of HIV protease (Mutant Q7K L33I L63I) complexed with KNI-577 Deposited 2002-09-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Chain B 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Not recorded K57 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.246
1MRX Structure of HIV protease (Mutant Q7K L33I L63I V82F I84V ) complexed with KNI-577 Deposited 2002-09-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Chain B 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Mutation：V82F, I84V Mutation：V82F, I84V K57 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.250
1MSM The HIV protease (mutant Q7K L33I L63I) complexed with KNI-764 (an inhibitor) Deposited 2002-09-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Chain B 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Not recorded JE2 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.236
1MSN The HIV protease (mutant Q7K L33I L63I V82F I84V) complexed with KNI-764 (an inhibitor) Deposited 2002-09-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Chain B 69–167（99 aa） Fragment：HIV protease (residues 69-167)
Mutation：V82F, I84V Mutation：V82F, I84V JE2 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.250
1NH0 1.03 A structure of HIV-1 protease: inhibitor binding inside and outside the active site Deposited 2002-12-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded SO4 SULFATE ION × 2 BME BETA-MERCAPTOETHANOL × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.03 Å R-free 0.165
1RL8 Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir Deposited 2003-11-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：V82A Mutation：V82A RIT RITONAVIR × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；300 K；50mM MES pH 6.5, 1.8M Ammonium Sulphate, 30% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Resolution 2.00 Å R-free 0.269
1SDT Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Deposited 2004-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded CL CHLORIDE ION × 2 MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；Citrate/phosphate buffer, NaCl, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.30 Å R-free 0.190
1SDU Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Deposited 2004-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded SO4 SULFATE ION × 1 ACT ACETATE ION × 1 MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；Amm Sulphate, Na Acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.25 Å R-free 0.183
1SDV Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Deposited 2004-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded CL CHLORIDE ION × 2 MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；Citrate/phosphate buffer, NaCl , pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.40 Å R-free 0.205
1SGU Comparing the Accumulation of Active Site and Non-active Site Mutations in the HIV-1 Protease Deposited 2004-02-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：Protease
Chain B 69–167（99 aa） Fragment：Protease
Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.5；20 mM Sodium acetate, 1.5 M ammonium Sulfate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 100K, pH 4.50
Resolution 1.90 Å R-free 0.264
1SH9 Comparing the Accumulation of Active Site and Non-active Site Mutations in the HIV-1 Protease Deposited 2004-02-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：PROTEASE
Chain B 69–167（99 aa） Fragment：PROTEASE
Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M RIT RITONAVIR × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；298 K；20mM Sodium Acetate, 1.5 M Ammonium Sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.00
Resolution 2.50 Å R-free 0.279
1SP5 Crystal structure of HIV-1 protease complexed with a product of autoproteolysis Deposited 2004-03-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Chain I 127–131（5 aa） Fragment：Residues 59-63
Not recorded CL CHLORIDE ION × 3 BME BETA-MERCAPTOETHANOL × 3 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；279 K；sodium chloride 0.8-0.9M, sodium citrate 50mM, DMSO 5%, sodium acetate 5mM, EDTA 0.5mM, DTT 0.25mM, Boc-Phe-psi[(S)-CH(OH)CH2NH]Phe-Ile-Phe-NH2 270mM, protein 3mg/ml in drop, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 279K
Resolution 1.80 Å R-free 0.211
1U8G Crystal structure of a HIV-1 Protease in complex with peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2 Deposited 2004-08-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；50mM MES, 2.4 ammonium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 255K
Resolution 2.20 Å R-free 0.259
1UPJ HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN Deposited 1996-03-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Not recorded U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.4；pH 5.4
Resolution 2.22 Å
1XL2 HIV-1 Protease in complex with pyrrolidinmethanamine Deposited 2004-09-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded CL CHLORIDE ION × 2 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；NaCl, Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.50 Å R-free 0.236
1XL5 HIV-1 Protease in complex with amidhyroxysulfone Deposited 2004-09-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded CL CHLORIDE ION × 3 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；NaCl, Bis-Tris , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.73 Å R-free 0.247
1Z8C Crystal structure of the complex of mutant HIV-1 protease (l63P, A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-03-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：L63P, A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L63P, A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；2M ammonium sulphate, 5% polyethylene glycol 400, 1M natrium MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.257
1ZBG Crystal structure of a complex of mutant hiv-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-04-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 3 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；0.1 M Na Citrate, 1M NaCl, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.237
1ZJ7 Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Mutation：A71V, V82T, I84V 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；0.1 M Na Citrate, 0.5 M NaCl, 10% (v/v) glycerol, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.93 Å R-free 0.299
1ZLF Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor Deposited 2005-05-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：A71V, V82T, I84V Mutation：A71V, V82T, I84V 0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；0.5 M NaCl, 0.1M Na citrate/HCl buffer, pH 4.4, 10% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.288
1ZPK Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-05-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions microseeding；pH 4.4；298 K；0.5 M NaCl, 0.1 M Na Citrate, 10% Glycerol, pH 4.4, microseeding, temperature 298K
Resolution 1.65 Å R-free 0.253
1ZSF Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution Deposited 2005-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.3；280 K；0.5 M ammonium phosphate, 0.1 M sodium citrate, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 280K
Resolution 1.98 Å R-free 0.276
1ZSR Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.3；280 K；1 M Ammonium Phosphate, 0.1 M Na Citrate, 3 mg/ml protein, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 280K
Resolution 2.06 Å R-free 0.284
1ZTZ Crystal structure of HIV protease- metallacarborane complex Deposited 2005-05-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I CB5 COBALT BIS(1,2-DICARBOLLIDE) × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；277 K；2.0M Ammonium dihydrogen Phospate, 0.1M Tric.Cl pH 8.5, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.15 Å R-free 0.233
1ZTZ Crystal structure of HIV protease- metallacarborane complex Deposited 2005-05-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I CB5 COBALT BIS(1,2-DICARBOLLIDE) × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；277 K；2.0M Ammonium dihydrogen Phospate, 0.1M Tric.Cl pH 8.5, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.15 Å R-free 0.233
2A1E High resolution structure of HIV-1 PR with TS-126 Deposited 2005-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa） Fragment：Protease
Chain B 69–167（99 aa） Fragment：Protease
Mutation：Q7K/L33I/L63I/C67A/C95A Mutation：Q7K/L33I/L63I/C67A/C95A DMS DIMETHYL SULFOXIDE × 5 NA SODIUM ION × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 2 IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；ammonium sulfate, DMSO, sodium acetate, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.30 Å R-free 0.201
2AZ8 HIV-1 Protease NL4-3 in complex with inhibitor, TL-3 Deposited 2005-09-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Not recorded 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.2；297.16 K；ammonium sulfate, sodium acetate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 297.16K, pH 5.20
Resolution 2.00 Å R-free 0.286
2AZ9 HIV-1 Protease NL4-3 1X mutant Deposited 2005-09-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Mutation：V82A 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.2；281.16 K；ammonium sulfate, sodium citrate, phosphate buffer, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K, pH 6.20
Resolution 2.50 Å R-free 0.302
2AZB HIV-1 Protease NL4-3 3X mutant in complex with inhibitor, TL-3 Deposited 2005-09-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Mutation：M46I,F53L,V82A 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；281.16 K；PEG 4000, magensium chloride, Tris HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K, pH 8.50
Resolution 2.03 Å R-free 0.287
2AZC HIV-1 Protease NL4-3 6X mutant Deposited 2005-09-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：L24I,M46I,F53L,L63P,V77I,V82A Mutation：L24I,M46I,F53L,L63P,V77I,V82A 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.2；297.16 K；ammonium sulfate, sodium acetate, sodium thiocyanate, VAPOR DIFFUSION, SITTING DROP, temperature 297.16K, pH 5.20
Resolution 2.01 Å R-free 0.278
2AZC HIV-1 Protease NL4-3 6X mutant Deposited 2005-09-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：L24I,M46I,F53L,L63P,V77I,V82A Mutation：L24I,M46I,F53L,L63P,V77I,V82A 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.2；297.16 K；ammonium sulfate, sodium acetate, sodium thiocyanate, VAPOR DIFFUSION, SITTING DROP, temperature 297.16K, pH 5.20
Resolution 2.01 Å R-free 0.278
2B7Z Structure of HIV-1 protease mutant bound to indinavir Deposited 2005-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa）
Chain B 500–598（99 aa）
Mutation：K20R, V32I, L33F, M36I, M46I, L63P, A71V, V82A, I84V, L90M Mutation：K20R, V32I, L33F, M36I, M46I, L63P, A71V, V82A, I84V, L90M MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；298 K；20 mM Sodium Acetate ph 5.3, 1 M Ammonium Sulfate., pH 6.0, VAPOR DIFFUSION, temperature 298K
Resolution 2.20 Å R-free 0.254
2HB2 Structure of HIV protease 6X mutant in apo form Deposited 2006-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa） Fragment：residues 500-598
Mutation：L24I, M46I, F53L, L63P, V77I, V82A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.2；281.16 K；5% PEG 3350, 0.05M Na/K Tartrate, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K
Resolution 2.30 Å R-free 0.291
2HB4 Structure of HIV Protease NL4-3 in an Unliganded State Deposited 2006-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa） Fragment：residues 500-598
Mutation：Q7K MG MAGNESIUM ION × 2 PGR R-1,2-PROPANEDIOL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；281.16 K；100mM Tris HCl, 0.2M MgCl2, 15% PEG 8K, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K
Resolution 2.15 Å R-free 0.321
2HC0 Structure of HIV protease 6X mutant in complex with AB-2. Deposited 2006-06-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa） Fragment：residues 500-598
Chain B 500–598（99 aa） Fragment：residues 500-598
Mutation：L24I, M46I, F53L, L63P, V77I, V82A Mutation：L24I, M46I, F53L, L63P, V77I, V82A BR BROMIDE ION × 12 AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；281.16 K；0.1M Na Acetate, 3.5 NaBr, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 281.16K
Resolution 1.30 Å R-free 0.168
2O4K Crystal Structure of HIV-1 Protease (Q7K) in Complex with Atazanavir Deposited 2006-12-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa）
Chain B 500–598（99 aa）
Mutation：Q7K Mutation：Q7K CL CHLORIDE ION × 1 DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；298 K；750 mM NaCl, 100 mM citrate buffer, pH 5.6, VAPOR DIFFUSION, temperature 298K
Resolution 1.60 Å R-free 0.209
2O4L Crystal Structure of HIV-1 Protease (Q7K, I50V) in Complex with Tipranavir Deposited 2006-12-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa）
Chain B 500–598（99 aa）
Mutation：Q7K, I50V Mutation：Q7K, I50V CL CHLORIDE ION × 2 TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.75-1.5 M NaCl, 100 mM citrate buffer pH 5.4-6.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.33 Å R-free 0.216
2O4N Crystal Structure of HIV-1 Protease (TRM Mutant) in Complex with Tipranavir Deposited 2006-12-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa）
Chain B 500–598（99 aa）
Mutation：Q7K, I13V, V32I, L33F, K45I, V82L, I84V Mutation：Q7K, I13V, V32I, L33F, K45I, V82L, I84V TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.75-2.0 M NaCl, 100 mM acetate or citrate buffer pH 4.8-5.8 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.227
2O4P Crystal Structure of HIV-1 Protease (Q7K) in Complex with Tipranavir Deposited 2006-12-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa）
Chain B 500–598（99 aa）
Mutation：Q7K Mutation：Q7K TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.80 Å R-free 0.233
2O4S Crystal Structure of HIV-1 Protease (Q7K) in Complex with Lopinavir Deposited 2006-12-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 500–598（99 aa）
Chain B 500–598（99 aa）
Mutation：Q7K Mutation：Q7K CL CHLORIDE ION × 4 AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；1.5 M NaCl, 100 mM citrate buffer pH 5.4-5.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.54 Å R-free 0.215
2P3B Crystal Structure of the subtype B wild type HIV protease complexed with TL-3 inhibitor Deposited 2007-03-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；277 K；15% saturated ammonium sulfate solution, 6% (v/v) MPD, 85mM sodium citrate/170mM sodium phosphate, 0.02% sodium azide, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.10 Å R-free 0.219
2PK5 Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075 Deposited 2007-04-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K Mutation：Q7K 075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；100 mM citrate buffer pH 5.4, NaCl 750 mM, 10 mM DTT, 3 mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 298KK
Resolution 1.90 Å R-free 0.200
2PK6 Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10033 Deposited 2007-04-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K Mutation：Q7K O33 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；100 MES pH 6.5, 500 mM NaCl, 10 mM DTT, 3 mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.45 Å R-free 0.228
2PQZ HIV-1 Protease in complex with a pyrrolidine-based inhibitor Deposited 2007-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded CL CHLORIDE ION × 3 G0G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.5M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.55 Å R-free 0.201
2PWC HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor Deposited 2007-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded CL CHLORIDE ION × 3 G3G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE) × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.7M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.78 Å R-free 0.210
2PWR HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor Deposited 2007-05-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded CL CHLORIDE ION × 3 G4G 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.25M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.50 Å R-free 0.202
2PYM HIV-1 PR mutant in complex with nelfinavir Deposited 2007-05-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：D30N, N88D Mutation：D30N, N88D 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.90 Å R-free 0.244
2PYN HIV-1 PR mutant in complex with nelfinavir Deposited 2007-05-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：D30N, A71V Mutation：D30N, A71V 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.85 Å R-free 0.238
2Q63 HIV-1 PR mutant in complex with nelfinavir Deposited 2007-06-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：D30N, L90M Mutation：D30N, L90M 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.250
2Q64 HIV-1 PR mutant in complex with nelfinavir Deposited 2007-06-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：D30N Mutation：D30N 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.50 Å R-free 0.258
2QAK HIV-1 PR mutant in complex with nelfinavir Deposited 2007-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：D30N, L90M Mutation：D30N, L90M 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.236
2QCI HIV-1 Protease mutant D30N with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A, D30N Mutation：Q7K, L33I, L63I, C67A, C95A, D30N NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 1 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；25mM sodium acetate, 10% (w/v) sodium chloride, 0.5% dioxane, 1.5% (v/v) dimethylsulfoxide (DMSO), pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.20 Å R-free 0.196
2QD6 HIV-1 Protease Mutant I50V with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A, I50V Mutation：Q7K, L33I, L63I, C67A, C95A, I50V NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 2 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；25mM sodium acetate, 9.4% (w/v) sodium chloride, 6.7% (v/v) dimethylsulfoxide (DMSO), pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.28 Å R-free 0.202
2QD7 HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A, V82A Mutation：Q7K, L33I, L63I, C67A, C95A, V82A PO4 PHOSPHATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 2 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；25mM citrate phosphate, 10% (w/v) sodium chloride, 6-7% (v/v) dimethylsulfoxide (DMSO), pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.11 Å R-free 0.164
2QD8 HIV-1 Protease Mutant I84V with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A, I84V Mutation：Q7K, L33I, L63I, C67A, C95A, I84V NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 2 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；25mM sodium acetate, 8% (w/v) sodium chloride, 10% (v/v) dimethylsulfoxide (DMSO), pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.35 Å R-free 0.175
2QHC The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir Deposited 2007-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Mutation：I47A Mutation：I47A BME BETA-MERCAPTOETHANOL × 2 AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.80 Å R-free 0.228
2QNN HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor Deposited 2007-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：HIV-1 retropepsin
Chain B 501–599（99 aa） Fragment：HIV-1 retropepsin
Not recorded GOL GLYCEROL × 2 CL CHLORIDE ION × 2 QN1 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.25M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.48 Å R-free 0.193
2QNP HIV-1 Protease in complex with a iodo decorated pyrrolidine-based inhibitor Deposited 2007-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：HIV-1 retropepsin
Chain B 501–599（99 aa） Fragment：HIV-1 retropepsin
Not recorded CL CHLORIDE ION × 3 QN2 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；293 K；3M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 6.50
Resolution 1.41 Å R-free 0.214
2QNQ HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor Deposited 2007-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：HIV-1 retropepsin
Chain B 501–599（99 aa） Fragment：HIV-1 retropepsin
Not recorded CL CHLORIDE ION × 3 QN3 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；2.8M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.30 Å R-free 0.239
2UPJ HIV-1 PROTEASE COMPLEX WITH U100313 ([3-[[3-[CYCLOPROPYL [4-HYDROXY-2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-PYRAN-3-YL] METHYL]PHENYL]AMINO]-3-OXO-PROPYL]CARBAMIC ACID TERT-BUTYL ESTER) Deposited 1996-03-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.2；pH 5.2
Resolution 3.00 Å
2Z4O Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 1 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；25mM sodium acetate, 10% (w/v) sodium chloride, 6% dioxane, 10% (v/v) dimethylsulfoxide (DMSO), pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.60 Å R-free 0.205
2ZGA HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) Deposited 2008-01-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Not recorded YDP (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；3M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.65 Å R-free 0.274
3BC4 I84V HIV-1 protease in complex with a pyrrolidine diester Deposited 2007-11-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V LLG 2-aminoethyl naphthalen-1-ylacetate × 4 DMS DIMETHYL SULFOXIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；3.5M Nacl, 0.1M Bis-Tris, pH6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.82 Å R-free 0.241
3BGB HIV-1 protease in complex with a isobutyl decorated oligoamine Deposited 2007-11-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Not recorded LJG N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide] × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；293 K；3.0M NaCl, 0.1M Bist-Tris, pH6.5, VAPOR DIFFUSION, temperature 293K
Resolution 1.90 Å R-free 0.239
3BGC HIV-1 protease in complex with a benzyl decorated oligoamine Deposited 2007-11-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Not recorded LJH N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide) × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；293 K；3.0M NaCl, 0.1M Bis-Tris, pH6.5, VAPOR DIFFUSION, temperature 293K
Resolution 1.80 Å R-free 0.230
3BHE HIV-1 protease in complex with a three armed pyrrolidine derivative Deposited 2007-11-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded BZN N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.7M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.75 Å R-free 0.247
3BVA Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor Deposited 2008-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, D25N, L33I, L63I, C67A, C97A Mutation：Q7K, D25N, L33I, L63I, C67A, C97A GOL GLYCEROL × 3 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；295 K；10% SODIUM CHLORIDE, CITRATE-PHOSPHATE BUFFER, 7-8% DMSO, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.05 Å R-free 0.180
3BVB Cystal structure of HIV-1 Active Site Mutant D25N and inhibitor Darunavir Deposited 2008-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K,D25N, L33I, L63I, C67A, C97A Mutation：Q7K,D25N, L33I, L63I, C67A, C97A NA SODIUM ION × 1 CL CHLORIDE ION × 1 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；SODIUM ACETATE BUFFER, 30% SODIUM CHLORIDE, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.30 Å R-free 0.210
3CKT HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) Deposited 2008-03-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded CL CHLORIDE ION × 2 YDP (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；3.5M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.65 Å R-free 0.239
3DJK Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0255A Deposited 2008-06-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A NA SODIUM ION × 2 CL CHLORIDE ION × 3 G55 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 4.2；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at r temperature, from a 2.0mg/ml protein solution at pH4.2 with 0.1M sodium acetate, 1.2M sodium chloride, 10% DMSO. The inhibitor was mixed with protease in a ratio 15:1, EVAPORATION, temperature 298K
Resolution 1.00 Å R-free 0.175
3DK1 Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0105A Deposited 2008-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A NA SODIUM ION × 1 CL CHLORIDE ION × 3 G05 (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 4.2；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at r temperature, from a 2.0mg/ml protein solution at pH4.2 with 0.1M sodium acetate, 1.5M sodium chloride. The inhibitor was mixed with protease in a ratio 15:1, EVAPORATION, temperature 298K
Resolution 1.07 Å R-free 0.177
3GGU HIV PR drug resistant patient's variant in complex with darunavir Deposited 2009-03-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：L10I, I13V, G16E, L33F, M36L, N37T, P39S, K45R, M46L, I54V, K55R, I62V, L63P, A71V, G73D, V82T, I84V, L89V, L90M, I93L Mutation：L10I, I13V, G16E, L33F, M36L, N37T, P39S, K45R, M46L, I54V, K55R, I62V, L63P, A71V, G73D, V82T, I84V, L89V, L90M, I93L 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；Cpr=5mg/ml, inhibitor:protein = 5:1, reservoir: 0.8M Ammonium Sulfate, 0.1M Sodim Acetate, drops: 2+1ul , pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 1.80 Å R-free 0.246
3H5B Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 Deposited 2009-04-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 1 CL CHLORIDE ION × 2 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；Inhibitor GRL-02031 was dissolved in dimethylsulfoxide (DMSO). Crystals were grown using 1:5 molar ratio of protease (at 3.9 mg/ml) to inhibitor. The reservoir contained 0.1 M citrate phosphate buffer, pH 5.0, 0.35 M NaCl and 4% DMSO. Crystals were mounted on a nylon loop and flash-frozen in liquid nitrogen with a cryoprotectant of 30% v/v glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.29 Å R-free 0.181
3I6O Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A Deposited 2009-07-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 2 IOD IODIDE ION × 19 GOL GLYCEROL × 2 GR6 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；Protein solution: 1:15 molar ratio of protease at 2.0 mg/mL and inhibitor GRL-0216A dissolved in dimethylsulfoxide (DMSO). Reservoir solution: 5% Glycerol, 0.5 M NaI in 0.2 M MES buffer, pH 6.0. Crystal mounted on a nylon loop in the liquid nitrogen with additional 28% v/v Glycerol as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.17 Å R-free 0.196
3I8W Crystal structure of a metallacarborane inhibitor bound to HIV protease Deposited 2009-07-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Mutation：Q7K, L33I, L63I CB5 COBALT BIS(1,2-DICARBOLLIDE) × 2 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；292 K；0.1M CAPS pH 10.5, 1.2M Sodium Dihydrogen Phosphate, 0.2M pottasium hydrogen phosphate, 0.2M Lithium Sulphate, final pH 6.0, Cpr=7mg/ml, 5-fold molar inhibitor excess, VAPOR DIFFUSION, temperature 292K
Resolution 1.70 Å R-free 0.212
3I8W Crystal structure of a metallacarborane inhibitor bound to HIV protease Deposited 2009-07-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Mutation：Q7K, L33I, L63I CB5 COBALT BIS(1,2-DICARBOLLIDE) × 2 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；292 K；0.1M CAPS pH 10.5, 1.2M Sodium Dihydrogen Phosphate, 0.2M pottasium hydrogen phosphate, 0.2M Lithium Sulphate, final pH 6.0, Cpr=7mg/ml, 5-fold molar inhibitor excess, VAPOR DIFFUSION, temperature 292K
Resolution 1.70 Å R-free 0.212
3JVW HIV-1 Protease Mutant G86A with symmetric inhibitor DMP323 Deposited 2009-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, G86A, C95A Mutation：Q7K, L33I, L63I, C67A, G86A, C95A DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；5% DMSO,0.9M NACL,SODIUM ACETATE BUFFER, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.289
3JVY HIV-1 Protease Mutant G86A with DARUNAVIR Deposited 2009-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, G86A, C95A Mutation：Q7K, L33I, L63I, C67A, G86A, C95A NA SODIUM ION × 1 CL CHLORIDE ION × 2 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；Crystallization drops contained 1 ul protein and 1.6 ul of the reservoir solution of 8% SODIUM CHLORIDE, MES PH 5.6 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.60 Å R-free 0.256
3JW2 HIV-1 Protease Mutant G86S with DARUNAVIR Deposited 2009-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, G86S, C95A Mutation：Q7K, L33I, L63I, C67A, G86S, C95A 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；278 K；10% sodium chloride and 0.1 M MES buffer at pH 6.5., VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 1.80 Å R-free 0.282
3KDB Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10006 Deposited 2009-10-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I GOL GLYCEROL × 1 006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；citrate buffer pH 6.2, NaCl 500 mM, 100 mM DTT, 3mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.66 Å R-free 0.255
3KDC Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10074 Deposited 2009-10-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I JZP (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；citrate buffer pH 7.2, 100 mM DTT, 3mM NaN3 and 750 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.20 Å R-free 0.237
3KDD Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10265 Deposited 2009-10-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I JZQ (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；citrate buffer pH 7.2, 100 mM DTT, 3mM NaN3 and 250 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.80 Å R-free 0.262
3NLS Crystal Structure of HIV-1 Protease in Complex with KNI-10772 Deposited 2010-06-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–99（99 aa） Fragment：residues 501-599
Chain B 1–99（99 aa） Fragment：residues 501-599
Not recorded GOL GLYCEROL × 1 URE UREA × 1 016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；100 mM Na Acetate, 500 MM NaCl, 10 mM DTT, 3 mM NaN3, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.70 Å R-free 0.218
3PSU HIV-1 protease in complex with an isobutyl decorated oligoamine (symmetric binding mode) Deposited 2010-12-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Not recorded LJG N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide] × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；3.0M NaCl, 0.1M BIS-TRIS, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 2.07 Å R-free 0.244
3PWM HIV-1 Protease Mutant L76V with Darunavir Deposited 2010-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, L63I, C67A, L76V, C95A Mutation：Q7K, L33I, L63I, C67A, L76V, C95A CL CHLORIDE ION × 2 ACT ACETATE ION × 3 NA SODIUM ION × 1 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；298 K；CRYSTAL WAS GROWN BY THE HANGING-DROP VAPOR-DIFFUSION METHOD AT ROOM TEMPERATURE FROM A 7 MG/ML PROTEIN SOLUTION AT PH 5.0 WITH 1.4 M NACL, 0.03 M NAOAC, 3% DMSO.THE INHIBITOR WAS MIXED WITH PROTEASE IN A RATIO 5:1, VAPOR DIFFUSION, HANGING DROP TEMPERATURE 298K
Resolution 1.46 Å R-free 0.189
3PWR HIV-1 Protease Mutant L76V complexed with Saquinavir Deposited 2010-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, L63I, C67A, L76V, C95A Mutation：Q7K, L33I, L63I, C67A, L76V, C95A ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；CRYSTAL WAS GROWN BY THE HANGING-DROP VAPOR-DIFFUSION METHOD AT ROOM TEMPERATURE, FROM A 7 MG/ML PROTEIN SOLUTION AT PH 7.0 WITH 1.3 M NACL, 0.1 M TRIS-HCL, 3% DMSO. THE INHIBITOR WAS MIXED WITH PROTEASE IN A RATIO 5:1, VAPOR DIFFUSION HANGING DROP, TEMPERATURE 298K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.45 Å R-free 0.197
3QBF HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-01-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I JHG 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 0.1M Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.45 Å R-free 0.199
3QIH HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor Deposited 2011-01-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I FG7 ethyl 3-aminobenzoate × 2 CL CHLORIDE ION × 3 NI7 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；500mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.39 Å R-free 0.171
3QN8 HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor Deposited 2011-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I CL CHLORIDE ION × 3 NI7 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；500mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.38 Å R-free 0.181
3QP0 HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor Deposited 2011-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I CL CHLORIDE ION × 3 NI8 (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；500mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.45 Å R-free 0.182
3QPJ HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I CL CHLORIDE ION × 3 N4I 4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide × 1 DTD DITHIANE DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate, 100mM DTT, 3mm NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.61 Å R-free 0.203
3QRM HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I NK7 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide × 1 CL CHLORIDE ION × 3 DTD DITHIANE DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.73 Å R-free 0.200
3QRO HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I NK9 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide × 1 DTD DITHIANE DIOL × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate pH 5.5, 100mM DTT, 3mM NaN3, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.62 Å R-free 0.193
3QRS HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I CL CHLORIDE ION × 3 NK8 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate pH 5.5, 100mM DTT, 3mM NaN3, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.59 Å R-free 0.243
3ST5 Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A Deposited 2011-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 501-599
Chain B 501–599（99 aa） Fragment：residues 501-599
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A CL CHLORIDE ION × 2 G89 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；1.2 M ammonium chloride, 0.1 M sodium acetate buffer, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.45 Å R-free 0.219
3T11 Dimeric inhibitor of HIV-1 protease. Deposited 2011-07-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Not recorded 3T1 (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one × 2 CL CHLORIDE ION × 1 BME BETA-MERCAPTOETHANOL × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.22 Å R-free 0.256
3T3C Structure of HIV PR resistant patient derived mutant (comprising 22 mutations) in complex with DRV Deposited 2011-07-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：T4S, L10V, I13A, K14R, K20I, A22V, L33I, E35D, M36I, S37D, R41K, K43S, G48A, I54V, I66F, H69K, T74S, V82A, I84V, L89I, L90M, T91S Mutation：T4S, L10V, I13A, K14R, K20I, A22V, L33I, E35D, M36I, S37D, R41K, K43S, G48A, I54V, I66F, H69K, T74S, V82A, I84V, L89I, L90M, T91S 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 BME BETA-MERCAPTOETHANOL × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.25；293 K；protein+inhibitor: Cpr 4mg/ml in 5mM MES ph 6.0, 1mM EDTA, 0.05% beta-mercaptoethanol, 5-molar inhibitor excess, reservoir: 50mM Na Acetate + 50mM MES pH 5.25, 0.6M Ammonium Sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.235
3TKG crystal structure of HIV model protease precursor/saquinavir complex Deposited 2011-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 497–599（103 aa）
Chain B 497–599（103 aa）
Not recorded CL CHLORIDE ION × 2 GOL GLYCEROL × 1 ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.65M Ammonium Chloride, 0.1M Sodium Acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.36 Å R-free 0.214
3TKG crystal structure of HIV model protease precursor/saquinavir complex Deposited 2011-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 497–599（103 aa）
Chain D 497–599（103 aa）
Not recorded CL CHLORIDE ION × 2 ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.65M Ammonium Chloride, 0.1M Sodium Acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.36 Å R-free 0.214
3TKW Crystal structure of HIV protease model precursor/Darunavir complex Deposited 2011-08-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 497–599（103 aa）
Chain B 497–599（103 aa）
Not recorded CL CHLORIDE ION × 3 NA SODIUM ION × 1 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.6M Sodium Chloride, 0.1M Sodium Citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.55 Å R-free 0.231
3TL9 crystal structure of HIV protease model precursor/Saquinavir complex Deposited 2011-08-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 497–599（103 aa） Fragment：HIV protease model precursor
Chain B 497–599（103 aa） Fragment：HIV protease model precursor
Not recorded ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 CL CHLORIDE ION × 2 NA SODIUM ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；0.4M Sodium Chloride, 0.1M Sodium Cacodylate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.32 Å R-free 0.204
3TOF HIV-1 Protease - Epoxydic Inhibitor Complex (pH 6 - Orthorombic Crystal form P212121) Deposited 2011-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP Residues 501-599
Chain B 501–599（99 aa） Fragment：UNP Residues 501-599
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A 076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 ACT ACETATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.45 Å R-free 0.246
3TOG HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) Deposited 2011-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP Residues 501-599
Chain B 501–599（99 aa） Fragment：UNP Residues 501-599
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A DMS DIMETHYL SULFOXIDE × 2 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M. pH has been increased through ammonia diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.24 Å R-free 0.270
3TOG HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) Deposited 2011-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 501–599（99 aa） Fragment：UNP Residues 501-599
Chain D 501–599（99 aa） Fragment：UNP Residues 501-599
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A DMS DIMETHYL SULFOXIDE × 1 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M. pH has been increased through ammonia diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.24 Å R-free 0.270
3TOH HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Orthorombic Crystal form P212121) Deposited 2011-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP Residues 501-599
Chain B 501–599（99 aa） Fragment：UNP Residues 501-599
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 DMS DIMETHYL SULFOXIDE × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M. pH has been increased through ammonia diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.12 Å R-free 0.211
3TTP Structure of multiresistant HIV-1 protease in complex with darunavir Deposited 2011-09-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I13V, K20R, V32I, L33F, E35D, M36I, S37N, R41K, K43T, I47V, I54M, I62V, L63V, A71V, I72T, G73S, T74P, V82L, L89V, I93L Mutation：I13V, K20R, V32I, L33F, E35D, M36I, S37N, R41K, K43T, I47V, I54M, I62V, L63V, A71V, I72T, G73S, T74P, V82L, L89V, I93L 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 CL CHLORIDE ION × 2 BME BETA-MERCAPTOETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.1；292 K；0.4M NaCl, 0.1M sodium acetate, pH 4.1, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 2.23 Å R-free 0.265
3UCB Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Darunavir Deposited 2011-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：unp residues 501-599
Chain B 501–599（99 aa） Fragment：unp residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；1.6M Sodium Chloride, 0.1M Sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.38 Å R-free 0.223
3UF3 Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 Deposited 2011-10-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：unp residues 501-599
Chain B 501–599（99 aa） Fragment：unp residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Y1 YTTRIUM ION × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.9M Sodium Chloride, 0.1M Yttrium Chloride, 0.1M Sodium Acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.63 Å R-free 0.222
3UFN Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Saquinavir Deposited 2011-11-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：unp residues 501-599
Chain B 501–599（99 aa） Fragment：unp residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3.8；298 K；0.93M sodium chloride and 30mM citrate-phosphate buffer, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.45 Å R-free 0.225
3UHL Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with p2-NC substrate analog Deposited 2011-11-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：unp residues 501-599
Chain B 501–599（99 aa） Fragment：unp residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.9M Ammonium Sulfate, 0.1M Sodium Citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.293
3UHL Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with p2-NC substrate analog Deposited 2011-11-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 501–599（99 aa） Fragment：unp residues 501-599
Chain D 501–599（99 aa） Fragment：unp residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M SO4 SULFATE ION × 2 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.9M Ammonium Sulfate, 0.1M Sodium Citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.293
3VF5 Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031 Deposited 2012-01-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q507K, L533I, I547V, L563I, C567A, C595A Mutation：Q507K, L533I, I547V, L563I, C567A, C595A NA SODIUM ION × 2 CL CHLORIDE ION × 4 ACT ACETATE ION × 2 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.2；298 K；NaCl/sodium acetate buffer at pH 4.2 The concentration of protein is around 1.5-1.6 mg/ml The ratio for protein/inhibitor is 1:5., VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.25 Å R-free 0.169
3VF7 Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 Deposited 2012-01-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q507K, L533I, L563I, C567A, L576V, C595A Mutation：Q507K, L533I, L563I, C567A, L576V, C595A 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 3 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions 298 K；0.9 - 1.2 M NaCl/NaOAc buffer at pH=4.2-5.4. The ratio for protein/inhibitor is 1:5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.30 Å R-free 0.195
3VFB Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031 Deposited 2012-01-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q507K, L533I, L563I, C567A, N588D, C595A Mutation：Q507K, L533I, L563I, C567A, N588D, C595A 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 3 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.2；298 K；NaCl/sodium acetate buffer at pH 4.2 The concentration of protein is no higher than 3 mg/ml. The ratio for protein/inhibitor is 1:5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.55 Å R-free 0.216
4DFG Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A Deposited 2012-01-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：residues 500-598
Chain B 501–599（99 aa） Fragment：residues 500-598
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A NA SODIUM ION × 2 CL CHLORIDE ION × 4 0JV methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；The protein concentration was about 4 mg/ml; 1.2 M NaCl and 0.1 M Acetate Buffer pH 4.8, ratio protein:inhibitor 1:5 and 30% glycerol for cyro protection. VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.23 Å R-free 0.180
4FE6 Crystal Structure of HIV-1 Protease in Complex with an enamino-oxindole inhibitor Deposited 2012-05-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Not recorded 0TQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；0.3M AS, 5% ethanol, 5% methanol 10 mM DTT, pH 5.6, vapor diffusion, hanging drop, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.00 Å R-free 0.261
4FL8 HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate Deposited 2012-06-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A CL CHLORIDE ION × 5 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.1 M sodium acetate buffer and 0.41 M potassium chloride, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.20 Å R-free 0.176
4FLG HIV-1 protease mutant I47V complexed with reaction intermediate Deposited 2012-06-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Chain C 560–563（4 aa） Fragment：see remark 999
Chain E 561–563（3 aa） Fragment：see remark 999
Chain F 564–566（3 aa） Fragment：see remark 999
Mutation：Q7K, L33I, I47V, L63I, C67A, C95A Mutation：Q7K, L33I, I47V, L63I, C67A, C95A GLU GLUTAMIC ACID × 1 ILE ISOLEUCINE × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 4 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；298 K；0.05 M sodium acetate buffer, 1.2 M sodium formate, and 2.5% PEG8000, pH 5.0, temperature 298K
Resolution 1.31 Å R-free 0.180
4FM6 HIV-1 protease mutant V32I complexed with reaction intermediate Deposited 2012-06-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K,L33I, V32I, L63I, C67A,C95A Mutation：Q7K,L33I, V32I, L63I, C67A,C95A NA SODIUM ION × 1 CL CHLORIDE ION × 6 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；0.06 M sodium acetate buffer, 0.67 M sodium chloride, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.40 Å R-free 0.230
4GB2 HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor Deposited 2012-07-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I CL CHLORIDE ION × 3 GOL GLYCEROL × 2 0LQ (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；100mM sodium citrate, 3 mM NaN3, 100 mM DTT, 1150 mM NaCl, pH 5.5, VAPOR, DIFFUSION, SITTING DROP, temperature 291K, VAPOR DIFFUSION, SITTING DROP
Resolution 1.79 Å R-free 0.222
4HDB Crystal Structure of HIV-1 protease mutants D30N complexed with inhibitor GRL-0519 Deposited 2012-10-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, D30N, L33I, L63I, C67A, C95A Mutation：Q7K, D30N, L33I, L63I, C67A, C95A G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；1.46 M NaCl and 0.1 M Sodium Citrate buffer, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.49 Å R-free 0.214
4HDF Crystal Structure of HIV-1 protease mutants V82A complexed with inhibitor GRL-0519 Deposited 2012-10-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, L63I, C67A, V82A,C95A Mutation：Q7K, L33I, L63I, C67A, V82A,C95A CL CHLORIDE ION × 1 G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；10% Ammonium Sulfate, 0.05M Citrate-Phosphate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.29 Å R-free 0.209
4HDP Crystal Structure of HIV-1 protease mutants I50V complexed with inhibitor GRL-0519 Deposited 2012-10-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, I50V, L63I, C67A, C95A Mutation：Q7K, L33I, I50V, L63I, C67A, C95A G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；1.26-1.46 M NaCl, 0.06 M Sodium Acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.22 Å R-free 0.203
4HE9 Crystal Structure of HIV-1 protease mutants I54M complexed with inhibitor GRL-0519 Deposited 2012-10-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, L33I, I54M, L63I, C67A, C95A Mutation：Q7K, L33I, I54M, L63I, C67A, C95A G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；0.6-0.93 M NaCl, 0.06 M Sodium Acetate, pH 4.6-5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.06 Å R-free 0.177
4HEG Crystal Structure of HIV-1 protease mutants R8Q complexed with inhibitor GRL-0519 Deposited 2012-10-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.1；298 K；22%-24% saturated Ammonium Sulfate, 130-135 mM Sodium Phosphate, 0.05 M Sodium Citrate, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.46 Å R-free 0.210
4HLA Crystal structure of wild type HIV-1 protease in complex with darunavir Deposited 2012-10-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；1.6 M Ammonium sulfate, 0.1 M MES monohydrate (pH 6.0), VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.95 Å R-free 0.228
4J54 Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-0519A Deposited 2013-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 2 IOD IODIDE ION × 22 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.25 M potassium iodide, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.55 Å R-free 0.260
4J55 Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-02031 Deposited 2013-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；1.2 M lithium chloride, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.31 Å R-free 0.229
4J5J Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Amprenavir Deposited 2013-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M CL CHLORIDE ION × 3 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；298 K；1.67 M sodium chloride, 67 mM citrate/phosphate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 1.80 Å R-free 0.243
4JEC Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir Deposited 2013-02-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Not recorded CL CHLORIDE ION × 1 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 Experimental method not declared
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；0.1M MES, pH=6; 0.8M NaCl, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Resolution not provided
5E5K Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 Deposited 2015-10-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, V32I, L33I, I47V, L63I, C67A, V82I, C95A Mutation：Q7K, V32I, L33I, I47V, L63I, C67A, V82I, C95A 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 Experimental method not declared
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；NaCl, MES
Resolution 1.75 Å
6BSH Structure of HIV-1 RT complexed with RNA/DNA hybrid in the RNA hydrolysis mode Deposited 2017-12-03 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: tetrameric
Chain A 600–1156（557 aa）
Not recorded EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE × 1 CA CALCIUM ION × 2 GOL GLYCEROL × 6 TAM TRIS(HYDROXYETHYL)AMINOMETHANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；Sodium citrate pH 5.2, CaCl2, PEG400
Resolution 2.65 Å R-free 0.227
6P9A HIV-1 Protease multiple mutant PRS5B with Darunavir Deposited 2019-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; PO4 PHOSPHATE ION × 4 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.9；292 K；2.2 M Ammonium Phosphate and 100 mM Tris buffer at pH 7.9.
Resolution 1.66 Å R-free 0.215
6P9B HIV-1 Protease multiple drug resistant mutant PRS5B with Amprenavir Deposited 2019-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 PO4 PHOSPHATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.9；292 K；1.8 M Ammonium Phosphate and 100 mM Tris buffer at pH 7.9.
Resolution 1.75 Å R-free 0.217
7DZM Crystal Structure of the cross-restricted T18A TCR and HLAB8101 bound to HIV-1 Gag TL9 peptide Deposited 2021-01-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric
Chain C 180–188（9 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298.15 K；0.2 M Potassium chloride, 0.05 M HEPES pH 7.5, 35% v/v Pentaerythritol propoxylate (5/4 PO/OH)
Resolution 2.25 Å R-free 0.240
7DZN Crystal Structure of the cross-restricted T18A TCR and HLAB4201 bound to HIV-1 Gag TL9 peptide Deposited 2021-01-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric
Chain C 180–188（9 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298.15 K；0.1 M SPG pH 7.0, 25 % w/v PEG 1500
Resolution 2.63 Å R-free 0.261
7M9G HIV-1 Protease (I84V) in Complex with LR2-18 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 5 NF7 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.87 Å R-free 0.207
7M9H HIV-1 Protease (I84V) in Complex with LR2-20 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 5 NJG (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.89 Å R-free 0.196
7M9I HIV-1 Protease (I84V) in Complex with LR2-26 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V NJ1 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.82 Å R-free 0.211
7M9J HIV-1 Protease WT (NL4-3) in Complex with LR3-68 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded SO4 SULFATE ION × 3 YWM diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.86 Å R-free 0.223
7M9K HIV-1 Protease WT (NL4-3) in Complex with LR3-48 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded SO4 SULFATE ION × 4 YWP diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.84 Å R-free 0.221
7M9L HIV-1 Protease WT (NL4-3) in Complex with LR4-15 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded SO4 SULFATE ION × 2 YTY diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.75 Å R-free 0.216
7M9M HIV-1 Protease WT (NL4-3) in Complex with LR3-55 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded YWS diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.88 Å R-free 0.235
7M9N HIV-1 Protease (I84V) in Complex with LR3-68 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 3 YWM diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.82 Å R-free 0.206
7M9O HIV-1 Protease (I84V) in Complex with LR3-48 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 6 YWP diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.90 Å R-free 0.214
7M9P HIV-1 Protease (I84V) in Complex with LR3-55 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 6 YWS diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.82 Å R-free 0.203
7M9Q HIV-1 Protease WT (NL4-3) in Complex with LR4-33 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded SO4 SULFATE ION × 5 YUM (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.95 Å R-free 0.213
7M9V HIV-1 Protease (I84V) in Complex with NR01-141 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V YUJ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.89 Å R-free 0.208
7M9W HIV-1 Protease (I84V) in Complex with NR02-73 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V YUD (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.90 Å R-free 0.209
7M9X HIV-1 Protease (I84V) in Complex with NR02-79 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V YUA (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.83 Å R-free 0.208
7M9Z HIV-1 Protease (I84V) in Complex with TMC-126 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 7 DJR (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.83 Å R-free 0.193
7MA0 HIV-1 Protease (I84V) in Complex with LR2-91 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 6 NJM (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.92 Å R-free 0.198
7MA1 HIV-1 Protease (I84V) in Complex with GRL-98065 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 10 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.85 Å R-free 0.187
7MA2 HIV-1 Protease (I84V) in Complex with a Darunavir Derivative Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 6 XUY (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.87 Å R-free 0.191
7MA3 HIV-1 Protease (I84V) in Complex with UMass2 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 2 K14 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.97 Å R-free 0.209
7MA4 HIV-1 Protease (I84V) in Complex with UMass3 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 1 K2A (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.99 Å R-free 0.241
7MA5 HIV-1 Protease (I84V) in Complex with UMass4 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 4 K20 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.98 Å R-free 0.220
7MA6 HIV-1 Protease (I84V) in Complex with UMass5 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 4 K19 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 2.00 Å R-free 0.239
7MA7 HIV-1 Protease (I84V) in Complex with UMass7 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 2 K2D (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.92 Å R-free 0.200
7MA8 HIV-1 Protease (I84V) in Complex with UMass8 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 2 F53 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.90 Å R-free 0.231
7MA9 HIV-1 Protease (I84V) in Complex with UMass9 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 3 K2E (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.90 Å R-free 0.206
7MAA HIV-1 Protease (I84V) in Complex with UMass10 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 2 A61 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.93 Å R-free 0.227
7MAB HIV-1 Protease (I84V) in Complex with GS-8374 Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 5 KGQ DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.88 Å R-free 0.209
7MAC HIV-1 Protease (I84V) in Complex with PD4 (LR4-23) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded XUM diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.70 Å R-free 0.226
7MAD HIV-1 Protease (I84V) in Complex with PD5 (LR4-22) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded XUP diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.70 Å R-free 0.214
7MAE HIV-1 Protease (I84V) in Complex with PU1 (LR3-46) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V XUS diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.74 Å R-free 0.223
7MAF HIV-1 Protease (I84V) in Complex with PU2 (LR2-79) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 1 XUV diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}butyl]phenoxy}methyl)phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.90 Å R-free 0.206
7MAG HIV-1 Protease (I84V) in Complex with PU3 (LR3-69) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 3 XVP diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.92 Å R-free 0.225
7MAH HIV-1 Protease (I84V) in Complex with PU4 (LR2-78) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 3 XVM diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.88 Å R-free 0.220
7MAI HIV-1 Protease (I84V) in Complex with PU5 (LR4-47) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded XVJ diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.79 Å R-free 0.241
7MAJ HIV-1 Protease (I84V) in Complex with PU6 (LR3-66) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 3 TK7 diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.87 Å R-free 0.230
7MAK HIV-1 Protease (I84V) in Complex with PU7 (LR3-67) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 5 XVS diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.97 Å R-free 0.225
7MAL HIV-1 Protease (I84V) in Complex with PU8 (LR4-06) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded XVY diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.90 Å R-free 0.205
7MAN HIV-1 Protease (I84V) in Complex with PU9 (LR2-80) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：I84V Mutation：I84V SO4 SULFATE ION × 4 XW4 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.89 Å R-free 0.199
7MAO HIV-1 Protease (I84V) in Complex with PU10 (LR4-07) Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded SO4 SULFATE ION × 4 XVV diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.86 Å R-free 0.209
7MAP Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.95 Å R-free 0.247
7MAP Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.95 Å R-free 0.247
7MAQ Drug Resistant HIV-1 Protease (L10F, V32I, L33F, K45I, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.93 Å R-free 0.262
7MAQ Drug Resistant HIV-1 Protease (L10F, V32I, L33F, K45I, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.93 Å R-free 0.262
7MAR Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 501–599（99 aa） Fragment：UNP residues 501-599
Chain D 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
Resolution 1.70 Å R-free 0.253
7MAR Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
Resolution 1.70 Å R-free 0.253
7MAS Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa） Fragment：UNP residues 501-599
Chain B 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10F, M46I, I50V, F53L, L63P, G73S Mutation：L10F, M46I, I50V, F53L, L63P, G73S 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
Resolution 1.50 Å R-free 0.225
7MAS Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV Deposited 2021-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 501–599（99 aa） Fragment：UNP residues 501-599
Chain D 501–599（99 aa） Fragment：UNP residues 501-599
Mutation：L10F, M46I, I50V, F53L, L63P, G73S Mutation：L10F, M46I, I50V, F53L, L63P, G73S 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
Resolution 1.50 Å R-free 0.225
7N6T Crystal structure of inhibitor-free HIV-1 PRS17 revertant mutant PRS17 V48G Deposited 2021-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.2 M sodium citrate tribasic dihydrate, 0.1 M HEPES pH 7.5, 20% w/v 2-propanol
Resolution 1.32 Å R-free 0.186
7N6V Crystal structure of HIV-1 Protease multiple mutants PRS17 with Revertant mutation V48G bound to inhibitor Amprenavir Deposited 2021-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；298 K；26% PEG 8000, 0.1 M sodium cacodylate pH 6.7, 0.2 M sodium acetate
Resolution 1.39 Å R-free 0.198
7N6X Crystal structure of HIV-1 Protease multiple mutants PRS17 bound to inhibitor Amprenavir Deposited 2021-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, G48V, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, G48V, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；37.5% Tacsimate (Hampton Research)
Resolution 1.47 Å R-free 0.227
7UPJ HIV-1 PROTEASE/U101935 COMPLEX Deposited 1996-12-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 69–167（99 aa）
Chain B 69–167（99 aa）
Not recorded INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；pH 5.8
Resolution 2.00 Å
8DCH Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) Deposited 2022-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.2；298 K；Hanging-drop vapor diffusion using equal volumes of protein stock (3.9 mg/mL) and well reservoir solution. Cryoprotected in 30% glycerol. Complex on ice at 1:8 ratio of PR to PI, crystallized in 1 M NaCl and 0.1 M sodium acetate pH 5.2
Resolution 1.25 Å R-free 0.186
8DCI Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x (inhibitor-free) Deposited 2022-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；Hanging-drop vapor diffusion using equal volumes of protein stock (3.9 mg/mL) and well reservoir solution. Cryoprotected in 30% glycerol. Crystallized in 0.85 M NaCl and 0.1 M sodium acetate pH 5.4
Resolution 1.62 Å R-free 0.227
9YKP HIV-1 Protease WT (NL4-3) with Inhibitor NR01-141 Deposited 2025-10-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded SO4 SULFATE ION × 5 YUJ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.96 Å R-free 0.227
9YRA HIV-1 Protease WT (NL4-3) in Complex with NR02-79 Deposited 2025-10-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded YUA (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.91 Å R-free 0.234
9YRR HIV-1 Protease WT (NL4-3) in Complex with LR4-44 Deposited 2025-10-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded YUP (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.89 Å R-free 0.227
9YRY Crystal structure of HIV-1 Protease WT (NL4-3) in Complex with NR02-73 Deposited 2025-10-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 501–599（99 aa）
Chain B 501–599（99 aa）
Not recorded SO4 SULFATE ION × 4 YUD (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.95 Å R-free 0.214

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View Construct and Data Evidence
UniProt name POL_HV1BR
Isoform —
PDB entities 2
Chains and sequence ranges Author chain B； PDBConstruct 1–427； UniProt 599–1025

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 1hni

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1hni
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1hni
Deposition date deposition_date1995-02-28
Structure title titleSTRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION
Keywords keywordsNUCLEOTIDYLTRANSFERASE; NUCLEOTIDYLTRANSFERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier35.18 Å
Radius of gyration Rg (electron density) rg_electron34.42 Å
Forward intensity I(0) i0172582000.00
Molecular weight molecular_weight110380.0 kDa
Excluded volume excluded_volume140150 ų
Envelope volume envelope_volume191810 ų
Hydration-shell volume shell_volume46199 ų
Envelope diameter envelope_diameter116.8 Å
Shell Rg shell_rg41.41 Å
Envelope Rg envelope_rg33.86 Å
Shape Rg shape_rg34.37 Å
Total Rg total_rg35.13 Å
Total atoms total_atoms7819
Residues n_residues985
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax112.8 Å
Rg (real space) rg_real35.09 Å
Rg uncertainty (real space) rg_real_error0.83 Å
I(0) (real space) i0_real1.7260e+08
I(0) uncertainty (real space) i0_real_error3.1240e+06
Rg (reciprocal space) rg_reciprocal35.15 Å
I(0) (reciprocal space) i0_reciprocal172600000.0000
Solution quality estimate total_estimate0.7152
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary42.6 Å
Skewness Skewness skewness0.199
Kurtosis Kurtosis kurtosis-0.532
Angular range angular_range— – 0.2250 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha22310000.0000
Real-space data points n_real_points46
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.940; Stabil: 1.000; Sysdev: 0.186; Positv: 1.000; Valcen: 1.000; Smooth: 0.914
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (3 domains)

Domain ID domain_idd1hnia1
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.55 — Ribonuclease H-like motif
Superfamily Superfamily superfamilyc.55.3 — Ribonuclease H-like
Family Family familyc.55.3.1 — Ribonuclease H
Domain ID domain_idd1hnia2
Class classe — Multi-domain proteins (alpha and beta)
Fold Fold folde.8 — DNA/RNA polymerases
Superfamily Superfamily superfamilye.8.1 — DNA/RNA polymerases
Family Family familye.8.1.2 — Reverse transcriptase
Domain ID domain_idd1hnib_
Class classe — Multi-domain proteins (alpha and beta)
Fold Fold folde.8 — DNA/RNA polymerases
Superfamily Superfamily superfamilye.8.1 — DNA/RNA polymerases
Family Family familye.8.1.2 — Reverse transcriptase

CATH v4.4 (9 domains)

Domain ID domain_id1hniA01
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology10 — HIV Type 1 Reverse Transcriptase; Chain A, domain 1
Homologous superfamily homologous superfamily10 — HIV Type 1 Reverse Transcriptase, subunit A, domain 1
Domain ID domain_id1hniA02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
Domain ID domain_id1hniA03
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
Domain ID domain_id1hniA04
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
Domain ID domain_id1hniA05
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology420 — Nucleotidyltransferase; domain 5
Homologous superfamily homologous superfamily10 — Ribonuclease H-like superfamily/Ribonuclease H
Domain ID domain_id1hniB01
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology10 — HIV Type 1 Reverse Transcriptase; Chain A, domain 1
Homologous superfamily homologous superfamily10 — HIV Type 1 Reverse Transcriptase, subunit A, domain 1
Domain ID domain_id1hniB02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
Domain ID domain_id1hniB03
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
Domain ID domain_id1hniB04
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
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8. Citations (10)

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9. Files and Curves (10)