Reverse transcriptase/ribonuclease H
Human immunodeficiency virus type 1 group M subtype B
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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 600–1154 Chain B； UniProt 600–1027 | 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 |
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 6C0P | 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 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 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 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 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 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 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 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 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 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
599–1025（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 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 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 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 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 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 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 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 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 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 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 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 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 | 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 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 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 mutation/modification Different ligand/ion Different experimental conditions 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 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 | 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 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 | 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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 |
| 1HNI STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION Deposited 1995-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
599–1156（558 aa）
|
Not recorded | AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 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 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
599–1025（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 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 | 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 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 | 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 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 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 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 ligand/ion Different experimental conditions 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 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 | 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 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 | 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 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 | 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 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 | 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 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 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 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 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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 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 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 mutation/modification 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
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 mutation/modification 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
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 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 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 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 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 ligand/ion Different experimental conditions 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 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 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 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 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
599–1025（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 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
599–1025（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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 ligand/ion Different experimental conditions 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 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 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 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 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 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 experimental conditions 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 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 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 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 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 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）
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 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）
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 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）
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 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 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 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 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 mutation/modification 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 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 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 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）
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 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）
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 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 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 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 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 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
599–1026（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 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 mutation/modification 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 mutation/modification 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 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 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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：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 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 | 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 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 | 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 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 | 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 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 | 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 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 | 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 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 | 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 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 | 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 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 | 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 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 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 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 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 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 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：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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 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：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 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：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 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：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 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：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 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：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 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：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 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：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 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：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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 mutation/modification 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 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 mutation/modification 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 mutation/modification 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 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 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 mutation/modification Different ligand/ion 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 mutation/modification Different ligand/ion 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 ligand/ion 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 mutation/modification Different ligand/ion 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 mutation/modification Different ligand/ion 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 |
| 6C0R Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a Deposited 2018-01-02 | Different mutation/modification Different ligand/ion 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 ligand/ion 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 mutation/modification 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 mutation/modification 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 mutation/modification 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 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 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 mutation/modification 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 mutation/modification 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 2.80 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 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 2.80 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 mutation/modification 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, 2 |
| Chains and sequence ranges | Author chain A； PDBConstruct 3–557； UniProt 600–1154 Author chain B； PDBConstruct 1–428； UniProt 600–1027 |
