REVERSE TRANSCRIPTASE P66 SUBUNIT
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 | Other combination Heteromer Protein × 2 DNA 1 RNA 1 PDB declaration: tetrameric（4） Consistent with all polymer counts | Chain A； UniProt 600–1156 | Not recorded | REVERSE TRANSCRIPTASE P51 SUBUNIT × 1 （A0A076Q3N8） ;DNA (5'-D(*GP*TP*AP*TP*GP*CP*CP*AP*CP*TP*AP*GP*TP*TP*AP*TP*TP*GP*TP*GP*GP*CP*C)-3') ; × 1 RNA (25-MER) × 1 EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE × 1 CA CALCIUM ION × 2 GOL GLYCEROL × 6 TAM TRIS(HYDROXYETHYL)AMINOMETHANE × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；295 K；Sodium citrate pH 5.2, CaCl2, PEG400 | Resolution 2.65 Å R-free 0.227 |
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 6BSH | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1A8K CRYSTALLOGRAPHIC ANALYSIS OF HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE WITH AN ANALOG OF THE CONSERVED CA-P2 SUBSTRATE: INTERACTIONS WITH FREQUENTLY OCCURRING GLUTAMIC ACID RESIDUE AT P2' POSITION OF SUBSTRATES Deposited 1998-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.7；pH 4.7
|
Resolution 2.00 Å R-free 0.319 |
| 1A8K CRYSTALLOGRAPHIC ANALYSIS OF HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE WITH AN ANALOG OF THE CONSERVED CA-P2 SUBSTRATE: INTERACTIONS WITH FREQUENTLY OCCURRING GLUTAMIC ACID RESIDUE AT P2' POSITION OF SUBSTRATES Deposited 1998-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
69–167（99 aa）
Chain E
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.7；pH 4.7
|
Resolution 2.00 Å R-free 0.319 |
| 1A94 STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROTEASES Deposited 1998-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, K43E, L63I, C67A, C95A Mutation：Q7K, L33I, K43E, L63I, C67A, C95A | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.7；pH 4.7
|
Resolution 2.00 Å R-free 0.281 |
| 1A94 STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROTEASES Deposited 1998-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
69–167（99 aa）
Chain E
69–167（99 aa）
|
Mutation：Q7K, L33I, K43E, L63I, C67A, C95A Mutation：Q7K, L33I, K43E, L63I, C67A, C95A | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.7；pH 4.7
|
Resolution 2.00 Å R-free 0.281 |
| 1D4S HIV-1 PROTEASE V82F/I84V DOUBLE MUTANT/TIPRANAVIR COMPLEX Deposited 1999-10-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：V82F, I84V Mutation：V82F, I84V | TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.4；pH 5.4
|
Resolution 2.50 Å R-free 0.294 |
| 1D4Y HIV-1 PROTEASE TRIPLE MUTANT/TIPRANAVIR COMPLEX Deposited 1999-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.4；pH 5.4
|
Resolution 1.97 Å R-free 0.216 |
| 1DAZ Structural and kinetic analysis of drug resistant mutants of HIV-1 protease Deposited 1999-11-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
500–598（99 aa）
Chain D
500–598（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A, K45I Mutation：Q7K, L33I, L63I, C67A, C95A, K45I | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；297 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%, SATURATED AMMONIUM
SULPHATE 25-50%, PROTEIN 2-5 MG/ML, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.55 Å R-free 0.256 |
| 1DIF HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285 Deposited 1995-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different 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 A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å |
| 1FQX CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR Deposited 2000-09-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.8；291 K；ammonium acetate, sodium Citrate, PEG 4000, pH 5.8. VAPOR DIFFUSION, HANGING DROP at 291 K
|
Resolution 3.10 Å |
| 1HHP THE THREE-DIMENSIONAL STRUCTURE OF THE ASPARTYL PROTEASE FROM THE HIV-1 ISOLATE BRU Deposited 1992-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.70 Å |
| 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
599–1025（427 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 |
| 1HPO HIV-1 PROTEASE TRIPLE MUTANT/U103265 COMPLEX Deposited 1996-12-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；CRYSTALS WERE GROWN AT ROOM TEMPERATURE IN 10 UL HANGING DROPS OF EQUAL VOLUMES OF PROTEIN/INHIBITOR COMPLEX AND THE PRECIPITANT OF 0.75, 1.0 1.5 2.0 M NACL AT PH'S 4.8, 5.0 AND 5.2 (0.1 M ACETATE BUFFER) AND AT PH'S 5.4, 5.6 AND 5.8 (0.1 M CITRATE BUFFER)., vapor diffusion - hanging drop
|
Resolution 2.50 Å |
| 1HPX HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR KNI-272 Deposited 1995-05-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different 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 | KNI (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å |
| 1HSG CRYSTAL STRUCTURE AT 1.9 ANGSTROMS RESOLUTION OF HUMAN IMMUNODEFICIENCY VIRUS (HIV) II PROTEASE COMPLEXED WITH L-735,524, AN ORALLY BIOAVAILABLE INHIBITOR OF THE HIV PROTEASES Deposited 1995-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different 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 | MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å |
| 1HVL INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE Deposited 1994-01-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different 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 | A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.80 Å |
| 1IIQ CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH A HYDROXYETHYLAMINE PEPTIDOMIMETIC INHIBITOR Deposited 2001-04-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：HIV-1 PROTEASE
Chain B
69–167（99 aa）
Fragment：HIV-1 PROTEASE
|
Not recorded | 0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide × 1 GOL GLYCEROL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；280 K；ammonium phosphate, sodium citrate, pH 4.5,
VAPOR DIFFUSION, HANGING DROP at 280K
|
Resolution 1.83 Å R-free 0.204 |
| 1LZQ Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with an ethylenamine peptidomimetic inhibitor BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2 Deposited 2002-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：A71V, V82T, I84V Mutation：A71V, V82T, I84V | 0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 BME BETA-MERCAPTOETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；NaCl, GLYCEROL, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 2.20 Å R-free 0.252 |
| 1M0B HIV-1 protease in complex with an ethyleneamine inhibitor Deposited 2002-06-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | 0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；citrate buffer, pH 4.6, NaCl, VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 2.45 Å R-free 0.242 |
| 1MRW Structure of HIV protease (Mutant Q7K L33I L63I) complexed with KNI-577 Deposited 2002-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
Chain B
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
|
Not recorded | K57 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 1MRX Structure of HIV protease (Mutant Q7K L33I L63I V82F I84V ) complexed with KNI-577 Deposited 2002-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
Chain B
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
|
Mutation：V82F, I84V Mutation：V82F, I84V | K57 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.250 |
| 1MSM The HIV protease (mutant Q7K L33I L63I) complexed with KNI-764 (an inhibitor) Deposited 2002-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
Chain B
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
|
Not recorded | JE2 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.236 |
| 1MSN The HIV protease (mutant Q7K L33I L63I V82F I84V) complexed with KNI-764 (an inhibitor) Deposited 2002-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
Chain B
69–167（99 aa）
Fragment：HIV protease (residues 69-167)
|
Mutation：V82F, I84V Mutation：V82F, I84V | JE2 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；MOPS, Sodium chloride, sodium azide, DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.250 |
| 1NH0 1.03 A structure of HIV-1 protease: inhibitor binding inside and outside the active site Deposited 2002-12-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | SO4 SULFATE ION × 2 BME BETA-MERCAPTOETHANOL × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.03 Å R-free 0.165 |
| 1RL8 Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir Deposited 2003-11-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：V82A Mutation：V82A | RIT RITONAVIR × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；300 K；50mM MES pH 6.5, 1.8M Ammonium Sulphate, 30% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 2.00 Å R-free 0.269 |
| 1SDT Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Deposited 2004-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | CL CHLORIDE ION × 2 MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；Citrate/phosphate buffer, NaCl, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.30 Å R-free 0.190 |
| 1SDU Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Deposited 2004-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | SO4 SULFATE ION × 1 ACT ACETATE ION × 1 MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；Amm Sulphate, Na Acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.25 Å R-free 0.183 |
| 1SDV Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Deposited 2004-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | CL CHLORIDE ION × 2 MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；Citrate/phosphate buffer, NaCl , pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.40 Å R-free 0.205 |
| 1SGU Comparing the Accumulation of Active Site and Non-active Site Mutations in the HIV-1 Protease Deposited 2004-02-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：Protease
Chain B
69–167（99 aa）
Fragment：Protease
|
Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M | MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；20 mM Sodium acetate, 1.5 M ammonium Sulfate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 100K, pH 4.50
|
Resolution 1.90 Å R-free 0.264 |
| 1SH9 Comparing the Accumulation of Active Site and Non-active Site Mutations in the HIV-1 Protease Deposited 2004-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：PROTEASE
Chain B
69–167（99 aa）
Fragment：PROTEASE
|
Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M Mutation：K20R, V32I, L33F, M36I, I54V, L63P, A71V, V82A, I84V, L90M | RIT RITONAVIR × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；298 K；20mM Sodium Acetate, 1.5 M Ammonium Sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.00
|
Resolution 2.50 Å R-free 0.279 |
| 1SP5 Crystal structure of HIV-1 protease complexed with a product of autoproteolysis Deposited 2004-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
Chain I
127–131（5 aa）
Fragment：Residues 59-63
|
Not recorded | CL CHLORIDE ION × 3 BME BETA-MERCAPTOETHANOL × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；279 K；sodium chloride 0.8-0.9M, sodium citrate 50mM, DMSO 5%, sodium acetate 5mM, EDTA 0.5mM, DTT 0.25mM, Boc-Phe-psi[(S)-CH(OH)CH2NH]Phe-Ile-Phe-NH2 270mM, protein 3mg/ml in drop, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 279K
|
Resolution 1.80 Å R-free 0.211 |
| 1U8G Crystal structure of a HIV-1 Protease in complex with peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2 Deposited 2004-08-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；50mM MES, 2.4 ammonium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 255K
|
Resolution 2.20 Å R-free 0.259 |
| 1UPJ HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN Deposited 1996-03-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
|
Not recorded | U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.4；pH 5.4
|
Resolution 2.22 Å |
| 1XL2 HIV-1 Protease in complex with pyrrolidinmethanamine Deposited 2004-09-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | CL CHLORIDE ION × 2 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；NaCl, Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.236 |
| 1XL5 HIV-1 Protease in complex with amidhyroxysulfone Deposited 2004-09-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；NaCl, Bis-Tris , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.73 Å R-free 0.247 |
| 1Z8C Crystal structure of the complex of mutant HIV-1 protease (l63P, A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：L63P, A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L63P, A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) | 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；2M ammonium sulphate, 5% polyethylene glycol 400, 1M natrium MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.257 |
| 1ZBG Crystal structure of a complex of mutant hiv-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-04-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 3 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；0.1 M Na Citrate, 1M NaCl, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.237 |
| 1ZJ7 Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
|
Mutation：A71V, V82T, I84V | 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；0.1 M Na Citrate, 0.5 M NaCl, 10% (v/v) glycerol, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.93 Å R-free 0.299 |
| 1ZLF Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor Deposited 2005-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：A71V, V82T, I84V Mutation：A71V, V82T, I84V | 0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；298 K；0.5 M NaCl, 0.1M Na citrate/HCl buffer, pH 4.4, 10% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.288 |
| 1ZPK Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-05-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：A71V, V82T, I84V Non-standard monomer：Yes (specific site not provided by mmCIF) | 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
microseeding；pH 4.4；298 K；0.5 M NaCl, 0.1 M Na Citrate, 10% Glycerol, pH 4.4, microseeding, temperature 298K
|
Resolution 1.65 Å R-free 0.253 |
| 1ZSF Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution Deposited 2005-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；280 K；0.5 M ammonium phosphate, 0.1 M sodium citrate, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 280K
|
Resolution 1.98 Å R-free 0.276 |
| 1ZSR Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 Deposited 2005-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；280 K；1 M Ammonium Phosphate, 0.1 M Na Citrate, 3 mg/ml protein, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 280K
|
Resolution 2.06 Å R-free 0.284 |
| 1ZTZ Crystal structure of HIV protease- metallacarborane complex Deposited 2005-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | CB5 COBALT BIS(1,2-DICARBOLLIDE) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；277 K；2.0M Ammonium dihydrogen Phospate, 0.1M Tric.Cl pH 8.5, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.15 Å R-free 0.233 |
| 1ZTZ Crystal structure of HIV protease- metallacarborane complex Deposited 2005-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | CB5 COBALT BIS(1,2-DICARBOLLIDE) × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；277 K；2.0M Ammonium dihydrogen Phospate, 0.1M Tric.Cl pH 8.5, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.15 Å R-free 0.233 |
| 2A1E High resolution structure of HIV-1 PR with TS-126 Deposited 2005-06-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Fragment：Protease
Chain B
69–167（99 aa）
Fragment：Protease
|
Mutation：Q7K/L33I/L63I/C67A/C95A Mutation：Q7K/L33I/L63I/C67A/C95A | DMS DIMETHYL SULFOXIDE × 5 NA SODIUM ION × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 2 IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；ammonium sulfate, DMSO, sodium acetate, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.30 Å R-free 0.201 |
| 2AZ8 HIV-1 Protease NL4-3 in complex with inhibitor, TL-3 Deposited 2005-09-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
|
Not recorded | 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.2；297.16 K；ammonium sulfate, sodium acetate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 297.16K, pH 5.20
|
Resolution 2.00 Å R-free 0.286 |
| 2AZ9 HIV-1 Protease NL4-3 1X mutant Deposited 2005-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
|
Mutation：V82A | 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.2；281.16 K；ammonium sulfate, sodium citrate, phosphate buffer, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K, pH 6.20
|
Resolution 2.50 Å R-free 0.302 |
| 2AZB HIV-1 Protease NL4-3 3X mutant in complex with inhibitor, TL-3 Deposited 2005-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
|
Mutation：M46I,F53L,V82A | 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；281.16 K；PEG 4000, magensium chloride, Tris HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K, pH 8.50
|
Resolution 2.03 Å R-free 0.287 |
| 2AZC HIV-1 Protease NL4-3 6X mutant Deposited 2005-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：L24I,M46I,F53L,L63P,V77I,V82A Mutation：L24I,M46I,F53L,L63P,V77I,V82A | 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.2；297.16 K；ammonium sulfate, sodium acetate, sodium thiocyanate, VAPOR DIFFUSION, SITTING DROP, temperature 297.16K, pH 5.20
|
Resolution 2.01 Å R-free 0.278 |
| 2AZC HIV-1 Protease NL4-3 6X mutant Deposited 2005-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：L24I,M46I,F53L,L63P,V77I,V82A Mutation：L24I,M46I,F53L,L63P,V77I,V82A | 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.2；297.16 K；ammonium sulfate, sodium acetate, sodium thiocyanate, VAPOR DIFFUSION, SITTING DROP, temperature 297.16K, pH 5.20
|
Resolution 2.01 Å R-free 0.278 |
| 2B7Z Structure of HIV-1 protease mutant bound to indinavir Deposited 2005-10-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：K20R, V32I, L33F, M36I, M46I, L63P, A71V, V82A, I84V, L90M Mutation：K20R, V32I, L33F, M36I, M46I, L63P, A71V, V82A, I84V, L90M | MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；298 K；20 mM Sodium Acetate ph 5.3, 1 M Ammonium Sulfate., pH 6.0, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.20 Å R-free 0.254 |
| 2HB2 Structure of HIV protease 6X mutant in apo form Deposited 2006-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Fragment：residues 500-598
|
Mutation：L24I, M46I, F53L, L63P, V77I, V82A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.2；281.16 K；5% PEG 3350, 0.05M Na/K Tartrate, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K
|
Resolution 2.30 Å R-free 0.291 |
| 2HB4 Structure of HIV Protease NL4-3 in an Unliganded State Deposited 2006-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Fragment：residues 500-598
|
Mutation：Q7K | MG MAGNESIUM ION × 2 PGR R-1,2-PROPANEDIOL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；281.16 K；100mM Tris HCl, 0.2M MgCl2, 15% PEG 8K, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K
|
Resolution 2.15 Å R-free 0.321 |
| 2HC0 Structure of HIV protease 6X mutant in complex with AB-2. Deposited 2006-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Fragment：residues 500-598
Chain B
500–598（99 aa）
Fragment：residues 500-598
|
Mutation：L24I, M46I, F53L, L63P, V77I, V82A Mutation：L24I, M46I, F53L, L63P, V77I, V82A | BR BROMIDE ION × 12 AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；281.16 K；0.1M Na Acetate, 3.5 NaBr, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 281.16K
|
Resolution 1.30 Å R-free 0.168 |
| 2O4K Crystal Structure of HIV-1 Protease (Q7K) in Complex with Atazanavir Deposited 2006-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q7K Mutation：Q7K | CL CHLORIDE ION × 1 DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；298 K；750 mM NaCl, 100 mM citrate buffer, pH 5.6, VAPOR DIFFUSION, temperature 298K
|
Resolution 1.60 Å R-free 0.209 |
| 2O4L Crystal Structure of HIV-1 Protease (Q7K, I50V) in Complex with Tipranavir Deposited 2006-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q7K, I50V Mutation：Q7K, I50V | CL CHLORIDE ION × 2 TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.75-1.5 M NaCl, 100 mM citrate buffer pH 5.4-6.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.33 Å R-free 0.216 |
| 2O4N Crystal Structure of HIV-1 Protease (TRM Mutant) in Complex with Tipranavir Deposited 2006-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q7K, I13V, V32I, L33F, K45I, V82L, I84V Mutation：Q7K, I13V, V32I, L33F, K45I, V82L, I84V | TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.75-2.0 M NaCl, 100 mM acetate or citrate buffer pH 4.8-5.8 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.227 |
| 2O4P Crystal Structure of HIV-1 Protease (Q7K) in Complex with Tipranavir Deposited 2006-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q7K Mutation：Q7K | TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.80 Å R-free 0.233 |
| 2O4S Crystal Structure of HIV-1 Protease (Q7K) in Complex with Lopinavir Deposited 2006-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q7K Mutation：Q7K | CL CHLORIDE ION × 4 AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；1.5 M NaCl, 100 mM citrate buffer pH 5.4-5.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.54 Å R-free 0.215 |
| 2P3B Crystal Structure of the subtype B wild type HIV protease complexed with TL-3 inhibitor Deposited 2007-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；277 K；15% saturated ammonium sulfate solution, 6% (v/v) MPD, 85mM sodium citrate/170mM sodium phosphate, 0.02% sodium azide, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.10 Å R-free 0.219 |
| 2PK5 Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075 Deposited 2007-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K Mutation：Q7K | 075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；100 mM citrate buffer pH 5.4, NaCl 750 mM, 10 mM DTT, 3 mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 298KK
|
Resolution 1.90 Å R-free 0.200 |
| 2PK6 Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10033 Deposited 2007-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K Mutation：Q7K | O33 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；100 MES pH 6.5, 500 mM NaCl, 10 mM DTT, 3 mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.45 Å R-free 0.228 |
| 2PQZ HIV-1 Protease in complex with a pyrrolidine-based inhibitor Deposited 2007-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 G0G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.5M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.55 Å R-free 0.201 |
| 2PWC HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor Deposited 2007-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 G3G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE) × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.7M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.78 Å R-free 0.210 |
| 2PWR HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor Deposited 2007-05-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 G4G 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.25M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.202 |
| 2PYM HIV-1 PR mutant in complex with nelfinavir Deposited 2007-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：D30N, N88D Mutation：D30N, N88D | 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.244 |
| 2PYN HIV-1 PR mutant in complex with nelfinavir Deposited 2007-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：D30N, A71V Mutation：D30N, A71V | 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.85 Å R-free 0.238 |
| 2Q63 HIV-1 PR mutant in complex with nelfinavir Deposited 2007-06-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：D30N, L90M Mutation：D30N, L90M | 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.250 |
| 2Q64 HIV-1 PR mutant in complex with nelfinavir Deposited 2007-06-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：D30N Mutation：D30N | 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.50 Å R-free 0.258 |
| 2QAK HIV-1 PR mutant in complex with nelfinavir Deposited 2007-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：D30N, L90M Mutation：D30N, L90M | 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.236 |
| 2QCI HIV-1 Protease mutant D30N with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A, D30N Mutation：Q7K, L33I, L63I, C67A, C95A, D30N | NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 1 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；25mM sodium acetate, 10% (w/v) sodium chloride, 0.5% dioxane, 1.5% (v/v) dimethylsulfoxide (DMSO), pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.20 Å R-free 0.196 |
| 2QD6 HIV-1 Protease Mutant I50V with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A, I50V Mutation：Q7K, L33I, L63I, C67A, C95A, I50V | NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 2 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；25mM sodium acetate, 9.4% (w/v) sodium chloride, 6.7% (v/v) dimethylsulfoxide (DMSO), pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.28 Å R-free 0.202 |
| 2QD7 HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A, V82A Mutation：Q7K, L33I, L63I, C67A, C95A, V82A | PO4 PHOSPHATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 2 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；25mM citrate phosphate, 10% (w/v) sodium chloride, 6-7% (v/v) dimethylsulfoxide (DMSO), pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.11 Å R-free 0.164 |
| 2QD8 HIV-1 Protease Mutant I84V with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A, I84V Mutation：Q7K, L33I, L63I, C67A, C95A, I84V | NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 2 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；25mM sodium acetate, 8% (w/v) sodium chloride, 10% (v/v) dimethylsulfoxide (DMSO), pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.35 Å R-free 0.175 |
| 2QHC The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir Deposited 2007-07-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：I47A Mutation：I47A | BME BETA-MERCAPTOETHANOL × 2 AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.228 |
| 2QNN HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor Deposited 2007-07-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：HIV-1 retropepsin
Chain B
501–599（99 aa）
Fragment：HIV-1 retropepsin
|
Not recorded | GOL GLYCEROL × 2 CL CHLORIDE ION × 2 QN1 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.25M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.48 Å R-free 0.193 |
| 2QNP HIV-1 Protease in complex with a iodo decorated pyrrolidine-based inhibitor Deposited 2007-07-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：HIV-1 retropepsin
Chain B
501–599（99 aa）
Fragment：HIV-1 retropepsin
|
Not recorded | CL CHLORIDE ION × 3 QN2 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；293 K；3M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 6.50
|
Resolution 1.41 Å R-free 0.214 |
| 2QNQ HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor Deposited 2007-07-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：HIV-1 retropepsin
Chain B
501–599（99 aa）
Fragment：HIV-1 retropepsin
|
Not recorded | CL CHLORIDE ION × 3 QN3 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；2.8M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.239 |
| 2UPJ HIV-1 PROTEASE COMPLEX WITH U100313 ([3-[[3-[CYCLOPROPYL [4-HYDROXY-2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-PYRAN-3-YL] METHYL]PHENYL]AMINO]-3-OXO-PROPYL]CARBAMIC ACID TERT-BUTYL ESTER) Deposited 1996-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.2；pH 5.2
|
Resolution 3.00 Å |
| 2Z4O Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065 Deposited 2007-06-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACT ACETATE ION × 1 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；25mM sodium acetate, 10% (w/v) sodium chloride, 6% dioxane, 10% (v/v) dimethylsulfoxide (DMSO), pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.60 Å R-free 0.205 |
| 2ZGA HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) Deposited 2008-01-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
|
Not recorded | YDP (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；3M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.65 Å R-free 0.274 |
| 3BC4 I84V HIV-1 protease in complex with a pyrrolidine diester Deposited 2007-11-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V | LLG 2-aminoethyl naphthalen-1-ylacetate × 4 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；3.5M Nacl, 0.1M Bis-Tris, pH6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.82 Å R-free 0.241 |
| 3BGB HIV-1 protease in complex with a isobutyl decorated oligoamine Deposited 2007-11-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Not recorded | LJG N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide] × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；3.0M NaCl, 0.1M Bist-Tris, pH6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 1.90 Å R-free 0.239 |
| 3BGC HIV-1 protease in complex with a benzyl decorated oligoamine Deposited 2007-11-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Not recorded | LJH N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide) × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；3.0M NaCl, 0.1M Bis-Tris, pH6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 1.80 Å R-free 0.230 |
| 3BHE HIV-1 protease in complex with a three armed pyrrolidine derivative Deposited 2007-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | BZN N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2.7M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.75 Å R-free 0.247 |
| 3BVA Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor Deposited 2008-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, D25N, L33I, L63I, C67A, C97A Mutation：Q7K, D25N, L33I, L63I, C67A, C97A | GOL GLYCEROL × 3 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；295 K；10% SODIUM CHLORIDE, CITRATE-PHOSPHATE BUFFER, 7-8% DMSO, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.05 Å R-free 0.180 |
| 3BVB Cystal structure of HIV-1 Active Site Mutant D25N and inhibitor Darunavir Deposited 2008-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K,D25N, L33I, L63I, C67A, C97A Mutation：Q7K,D25N, L33I, L63I, C67A, C97A | NA SODIUM ION × 1 CL CHLORIDE ION × 1 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；SODIUM ACETATE BUFFER, 30% SODIUM CHLORIDE, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.30 Å R-free 0.210 |
| 3CKT HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) Deposited 2008-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 2 YDP (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；3.5M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.65 Å R-free 0.239 |
| 3DJK Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0255A Deposited 2008-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A | NA SODIUM ION × 2 CL CHLORIDE ION × 3 G55 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 4.2；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at r temperature, from a 2.0mg/ml protein solution at pH4.2 with 0.1M sodium acetate, 1.2M sodium chloride, 10% DMSO. The inhibitor was mixed with protease in a ratio 15:1, EVAPORATION, temperature 298K
|
Resolution 1.00 Å R-free 0.175 |
| 3DK1 Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0105A Deposited 2008-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A Mutation：Q7K, L33I, L63I, C67A, C95A, Q107K, L133I, L163I, C167A, C195A | NA SODIUM ION × 1 CL CHLORIDE ION × 3 G05 (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 4.2；298 K；Crystal was grown by the hanging-drop vapor-diffusion method at r temperature, from a 2.0mg/ml protein solution at pH4.2 with 0.1M sodium acetate, 1.5M sodium chloride. The inhibitor was mixed with protease in a ratio 15:1, EVAPORATION, temperature 298K
|
Resolution 1.07 Å R-free 0.177 |
| 3GGU HIV PR drug resistant patient's variant in complex with darunavir Deposited 2009-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：L10I, I13V, G16E, L33F, M36L, N37T, P39S, K45R, M46L, I54V, K55R, I62V, L63P, A71V, G73D, V82T, I84V, L89V, L90M, I93L Mutation：L10I, I13V, G16E, L33F, M36L, N37T, P39S, K45R, M46L, I54V, K55R, I62V, L63P, A71V, G73D, V82T, I84V, L89V, L90M, I93L | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；292 K；Cpr=5mg/ml, inhibitor:protein = 5:1, reservoir: 0.8M Ammonium Sulfate, 0.1M Sodim Acetate, drops: 2+1ul , pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 1.80 Å R-free 0.246 |
| 3H5B Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 Deposited 2009-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | NA SODIUM ION × 1 CL CHLORIDE ION × 2 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；Inhibitor GRL-02031 was dissolved in dimethylsulfoxide (DMSO). Crystals were grown using 1:5 molar ratio of protease (at 3.9 mg/ml) to inhibitor. The reservoir contained 0.1 M citrate phosphate buffer, pH 5.0, 0.35 M NaCl and 4% DMSO. Crystals were mounted on a nylon loop and flash-frozen in liquid nitrogen with a cryoprotectant of 30% v/v glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.29 Å R-free 0.181 |
| 3I6O Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A Deposited 2009-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | NA SODIUM ION × 2 IOD IODIDE ION × 19 GOL GLYCEROL × 2 GR6 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；Protein solution: 1:15 molar ratio of protease at 2.0 mg/mL and inhibitor GRL-0216A dissolved in dimethylsulfoxide (DMSO). Reservoir solution: 5% Glycerol, 0.5 M NaI in 0.2 M MES buffer, pH 6.0. Crystal mounted on a nylon loop in the liquid nitrogen with additional 28% v/v Glycerol as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.17 Å R-free 0.196 |
| 3I8W Crystal structure of a metallacarborane inhibitor bound to HIV protease Deposited 2009-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I | CB5 COBALT BIS(1,2-DICARBOLLIDE) × 2 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；292 K；0.1M CAPS pH 10.5, 1.2M Sodium Dihydrogen Phosphate, 0.2M pottasium hydrogen phosphate, 0.2M Lithium Sulphate, final pH 6.0, Cpr=7mg/ml, 5-fold molar inhibitor excess, VAPOR DIFFUSION, temperature 292K
|
Resolution 1.70 Å R-free 0.212 |
| 3I8W Crystal structure of a metallacarborane inhibitor bound to HIV protease Deposited 2009-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I | CB5 COBALT BIS(1,2-DICARBOLLIDE) × 2 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；292 K；0.1M CAPS pH 10.5, 1.2M Sodium Dihydrogen Phosphate, 0.2M pottasium hydrogen phosphate, 0.2M Lithium Sulphate, final pH 6.0, Cpr=7mg/ml, 5-fold molar inhibitor excess, VAPOR DIFFUSION, temperature 292K
|
Resolution 1.70 Å R-free 0.212 |
| 3JVW HIV-1 Protease Mutant G86A with symmetric inhibitor DMP323 Deposited 2009-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, G86A, C95A Mutation：Q7K, L33I, L63I, C67A, G86A, C95A | DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；5% DMSO,0.9M NACL,SODIUM ACETATE BUFFER, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.289 |
| 3JVY HIV-1 Protease Mutant G86A with DARUNAVIR Deposited 2009-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, G86A, C95A Mutation：Q7K, L33I, L63I, C67A, G86A, C95A | NA SODIUM ION × 1 CL CHLORIDE ION × 2 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；Crystallization drops contained 1 ul protein and 1.6 ul of the reservoir solution of 8% SODIUM CHLORIDE, MES PH 5.6 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.60 Å R-free 0.256 |
| 3JW2 HIV-1 Protease Mutant G86S with DARUNAVIR Deposited 2009-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, G86S, C95A Mutation：Q7K, L33I, L63I, C67A, G86S, C95A | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；278 K；10% sodium chloride and 0.1 M MES buffer at pH 6.5., VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 1.80 Å R-free 0.282 |
| 3KDB Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10006 Deposited 2009-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | GOL GLYCEROL × 1 006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；citrate buffer pH 6.2, NaCl 500 mM, 100 mM DTT, 3mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.66 Å R-free 0.255 |
| 3KDC Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10074 Deposited 2009-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | JZP (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；citrate buffer pH 7.2, 100 mM DTT, 3mM NaN3 and 750 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.237 |
| 3KDD Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10265 Deposited 2009-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | JZQ (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；citrate buffer pH 7.2, 100 mM DTT, 3mM NaN3 and 250 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.262 |
| 3NLS Crystal Structure of HIV-1 Protease in Complex with KNI-10772 Deposited 2010-06-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–99（99 aa）
Fragment：residues 501-599
Chain B
1–99（99 aa）
Fragment：residues 501-599
|
Not recorded | GOL GLYCEROL × 1 URE UREA × 1 016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；100 mM Na Acetate, 500 MM NaCl, 10 mM DTT, 3 mM NaN3, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.70 Å R-free 0.218 |
| 3PSU HIV-1 protease in complex with an isobutyl decorated oligoamine (symmetric binding mode) Deposited 2010-12-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
|
Not recorded | LJG N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide] × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；3.0M NaCl, 0.1M BIS-TRIS, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 2.07 Å R-free 0.244 |
| 3PWM HIV-1 Protease Mutant L76V with Darunavir Deposited 2010-12-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：residues 501-599
Chain B
501–599（99 aa）
Fragment：residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, L76V, C95A Mutation：Q7K, L33I, L63I, C67A, L76V, C95A | CL CHLORIDE ION × 2 ACT ACETATE ION × 3 NA SODIUM ION × 1 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5；298 K；CRYSTAL WAS GROWN BY THE HANGING-DROP VAPOR-DIFFUSION METHOD AT ROOM TEMPERATURE FROM A 7 MG/ML PROTEIN SOLUTION AT PH 5.0 WITH 1.4 M NACL, 0.03 M NAOAC, 3% DMSO.THE INHIBITOR WAS MIXED WITH PROTEASE IN A RATIO 5:1, VAPOR DIFFUSION, HANGING DROP TEMPERATURE 298K
|
Resolution 1.46 Å R-free 0.189 |
| 3PWR HIV-1 Protease Mutant L76V complexed with Saquinavir Deposited 2010-12-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：residues 501-599
Chain B
501–599（99 aa）
Fragment：residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, L76V, C95A Mutation：Q7K, L33I, L63I, C67A, L76V, C95A | ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；298 K；CRYSTAL WAS GROWN BY THE HANGING-DROP VAPOR-DIFFUSION METHOD AT ROOM TEMPERATURE, FROM A 7 MG/ML PROTEIN SOLUTION AT PH 7.0 WITH 1.3 M NACL, 0.1 M TRIS-HCL, 3% DMSO. THE INHIBITOR WAS MIXED WITH PROTEASE IN A RATIO 5:1, VAPOR DIFFUSION HANGING DROP, TEMPERATURE 298K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.45 Å R-free 0.197 |
| 3QBF HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-01-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | JHG 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 0.1M Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.45 Å R-free 0.199 |
| 3QIH HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor Deposited 2011-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | FG7 ethyl 3-aminobenzoate × 2 CL CHLORIDE ION × 3 NI7 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；500mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.39 Å R-free 0.171 |
| 3QN8 HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor Deposited 2011-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I | CL CHLORIDE ION × 3 NI7 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；500mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.38 Å R-free 0.181 |
| 3QP0 HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor Deposited 2011-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I | CL CHLORIDE ION × 3 NI8 (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；500mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.45 Å R-free 0.182 |
| 3QPJ HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I | CL CHLORIDE ION × 3 N4I 4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide × 1 DTD DITHIANE DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate, 100mM DTT, 3mm NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.61 Å R-free 0.203 |
| 3QRM HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I | NK7 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide × 1 CL CHLORIDE ION × 3 DTD DITHIANE DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.73 Å R-free 0.200 |
| 3QRO HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I | NK9 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide × 1 DTD DITHIANE DIOL × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate pH 5.5, 100mM DTT, 3mM NaN3, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.62 Å R-free 0.193 |
| 3QRS HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor Deposited 2011-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K L33I L63I Mutation：Q7K L33I L63I | CL CHLORIDE ION × 3 NK8 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；700mM NaCl, 100mM Na citrate pH 5.5, 100mM DTT, 3mM NaN3, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.59 Å R-free 0.243 |
| 3ST5 Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A Deposited 2011-07-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：residues 501-599
Chain B
501–599（99 aa）
Fragment：residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | CL CHLORIDE ION × 2 G89 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；1.2 M ammonium chloride, 0.1 M sodium acetate buffer, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.45 Å R-free 0.219 |
| 3T11 Dimeric inhibitor of HIV-1 protease. Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Not recorded | 3T1 (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one × 2 CL CHLORIDE ION × 1 BME BETA-MERCAPTOETHANOL × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.22 Å R-free 0.256 |
| 3T3C Structure of HIV PR resistant patient derived mutant (comprising 22 mutations) in complex with DRV Deposited 2011-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：T4S, L10V, I13A, K14R, K20I, A22V, L33I, E35D, M36I, S37D, R41K, K43S, G48A, I54V, I66F, H69K, T74S, V82A, I84V, L89I, L90M, T91S Mutation：T4S, L10V, I13A, K14R, K20I, A22V, L33I, E35D, M36I, S37D, R41K, K43S, G48A, I54V, I66F, H69K, T74S, V82A, I84V, L89I, L90M, T91S | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 BME BETA-MERCAPTOETHANOL × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.25；293 K；protein+inhibitor: Cpr 4mg/ml in 5mM MES ph 6.0, 1mM EDTA, 0.05% beta-mercaptoethanol, 5-molar inhibitor excess,
reservoir: 50mM Na Acetate + 50mM MES pH 5.25, 0.6M Ammonium Sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.235 |
| 3TKG crystal structure of HIV model protease precursor/saquinavir complex Deposited 2011-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
497–599（103 aa）
Chain B
497–599（103 aa）
|
Not recorded | CL CHLORIDE ION × 2 GOL GLYCEROL × 1 ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.65M Ammonium Chloride, 0.1M Sodium Acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.36 Å R-free 0.214 |
| 3TKG crystal structure of HIV model protease precursor/saquinavir complex Deposited 2011-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
497–599（103 aa）
Chain D
497–599（103 aa）
|
Not recorded | CL CHLORIDE ION × 2 ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.65M Ammonium Chloride, 0.1M Sodium Acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.36 Å R-free 0.214 |
| 3TKW Crystal structure of HIV protease model precursor/Darunavir complex Deposited 2011-08-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
497–599（103 aa）
Chain B
497–599（103 aa）
|
Not recorded | CL CHLORIDE ION × 3 NA SODIUM ION × 1 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.6M Sodium Chloride, 0.1M Sodium Citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.55 Å R-free 0.231 |
| 3TL9 crystal structure of HIV protease model precursor/Saquinavir complex Deposited 2011-08-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
497–599（103 aa）
Fragment：HIV protease model precursor
Chain B
497–599（103 aa）
Fragment：HIV protease model precursor
|
Not recorded | ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 1 CL CHLORIDE ION × 2 NA SODIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；0.4M Sodium Chloride, 0.1M Sodium Cacodylate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.32 Å R-free 0.204 |
| 3TOF HIV-1 Protease - Epoxydic Inhibitor Complex (pH 6 - Orthorombic Crystal form P212121) Deposited 2011-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP Residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP Residues 501-599
|
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A | 076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 ACT ACETATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.45 Å R-free 0.246 |
| 3TOG HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) Deposited 2011-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP Residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP Residues 501-599
|
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A | DMS DIMETHYL SULFOXIDE × 2 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M. pH has been increased through ammonia diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.24 Å R-free 0.270 |
| 3TOG HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) Deposited 2011-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
501–599（99 aa）
Fragment：UNP Residues 501-599
Chain D
501–599（99 aa）
Fragment：UNP Residues 501-599
|
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A | DMS DIMETHYL SULFOXIDE × 1 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M. pH has been increased through ammonia diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.24 Å R-free 0.270 |
| 3TOH HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Orthorombic Crystal form P212121) Deposited 2011-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP Residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP Residues 501-599
|
Mutation：Q507K L533I L563I C567A C595A Mutation：Q507K L533I L563I C567A C595A | 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide × 1 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M. pH has been increased through ammonia diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.12 Å R-free 0.211 |
| 3TTP Structure of multiresistant HIV-1 protease in complex with darunavir Deposited 2011-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I13V, K20R, V32I, L33F, E35D, M36I, S37N, R41K, K43T, I47V, I54M, I62V, L63V, A71V, I72T, G73S, T74P, V82L, L89V, I93L Mutation：I13V, K20R, V32I, L33F, E35D, M36I, S37N, R41K, K43T, I47V, I54M, I62V, L63V, A71V, I72T, G73S, T74P, V82L, L89V, I93L | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 CL CHLORIDE ION × 2 BME BETA-MERCAPTOETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.1；292 K；0.4M NaCl, 0.1M sodium acetate, pH 4.1, VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 2.23 Å R-free 0.265 |
| 3UCB Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Darunavir Deposited 2011-10-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：unp residues 501-599
Chain B
501–599（99 aa）
Fragment：unp residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；1.6M Sodium Chloride, 0.1M Sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.38 Å R-free 0.223 |
| 3UF3 Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 Deposited 2011-10-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：unp residues 501-599
Chain B
501–599（99 aa）
Fragment：unp residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | Y1 YTTRIUM ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.9M Sodium Chloride, 0.1M Yttrium Chloride, 0.1M Sodium Acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.63 Å R-free 0.222 |
| 3UFN Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Saquinavir Deposited 2011-11-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：unp residues 501-599
Chain B
501–599（99 aa）
Fragment：unp residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3.8；298 K；0.93M sodium chloride and 30mM citrate-phosphate buffer, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.45 Å R-free 0.225 |
| 3UHL Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with p2-NC substrate analog Deposited 2011-11-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：unp residues 501-599
Chain B
501–599（99 aa）
Fragment：unp residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.9M Ammonium Sulfate, 0.1M Sodium Citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.293 |
| 3UHL Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with p2-NC substrate analog Deposited 2011-11-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
501–599（99 aa）
Fragment：unp residues 501-599
Chain D
501–599（99 aa）
Fragment：unp residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | SO4 SULFATE ION × 2 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.9M Ammonium Sulfate, 0.1M Sodium Citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.293 |
| 3VF5 Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031 Deposited 2012-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q507K, L533I, I547V, L563I, C567A, C595A Mutation：Q507K, L533I, I547V, L563I, C567A, C595A | NA SODIUM ION × 2 CL CHLORIDE ION × 4 ACT ACETATE ION × 2 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.2；298 K；NaCl/sodium acetate buffer at pH 4.2 The concentration of protein is around 1.5-1.6 mg/ml The ratio for protein/inhibitor is 1:5., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.25 Å R-free 0.169 |
| 3VF7 Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 Deposited 2012-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q507K, L533I, L563I, C567A, L576V, C595A Mutation：Q507K, L533I, L563I, C567A, L576V, C595A | 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 3 GOL GLYCEROL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
298 K；0.9 - 1.2 M NaCl/NaOAc buffer at pH=4.2-5.4. The ratio for protein/inhibitor is 1:5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.30 Å R-free 0.195 |
| 3VFB Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031 Deposited 2012-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q507K, L533I, L563I, C567A, N588D, C595A Mutation：Q507K, L533I, L563I, C567A, N588D, C595A | 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 3 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.2；298 K；NaCl/sodium acetate buffer at pH 4.2 The concentration of protein is no higher than 3 mg/ml. The ratio for protein/inhibitor is 1:5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.55 Å R-free 0.216 |
| 4DFG Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A Deposited 2012-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：residues 500-598
Chain B
501–599（99 aa）
Fragment：residues 500-598
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | NA SODIUM ION × 2 CL CHLORIDE ION × 4 0JV methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；The protein concentration was about 4 mg/ml; 1.2 M NaCl and 0.1 M Acetate Buffer pH 4.8, ratio protein:inhibitor 1:5 and 30% glycerol for cyro protection. VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.23 Å R-free 0.180 |
| 4FE6 Crystal Structure of HIV-1 Protease in Complex with an enamino-oxindole inhibitor Deposited 2012-05-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
|
Not recorded | 0TQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；0.3M AS, 5% ethanol, 5% methanol 10 mM DTT, pH 5.6, vapor diffusion, hanging drop, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.261 |
| 4FL8 HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate Deposited 2012-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | CL CHLORIDE ION × 5 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.1 M sodium acetate buffer and 0.41 M potassium chloride, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.20 Å R-free 0.176 |
| 4FLG HIV-1 protease mutant I47V complexed with reaction intermediate Deposited 2012-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
Chain C
560–563（4 aa）
Fragment：see remark 999
Chain E
561–563（3 aa）
Fragment：see remark 999
Chain F
564–566（3 aa）
Fragment：see remark 999
|
Mutation：Q7K, L33I, I47V, L63I, C67A, C95A Mutation：Q7K, L33I, I47V, L63I, C67A, C95A | GLU GLUTAMIC ACID × 1 ILE ISOLEUCINE × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 4 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5；298 K；0.05 M sodium acetate buffer, 1.2 M sodium formate, and 2.5% PEG8000, pH 5.0, temperature 298K
|
Resolution 1.31 Å R-free 0.180 |
| 4FM6 HIV-1 protease mutant V32I complexed with reaction intermediate Deposited 2012-06-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K,L33I, V32I, L63I, C67A,C95A Mutation：Q7K,L33I, V32I, L63I, C67A,C95A | NA SODIUM ION × 1 CL CHLORIDE ION × 6 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；0.06 M sodium acetate buffer, 0.67 M sodium chloride, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.40 Å R-free 0.230 |
| 4GB2 HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor Deposited 2012-07-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I Mutation：Q7K, L33I, L63I | CL CHLORIDE ION × 3 GOL GLYCEROL × 2 0LQ (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；100mM sodium citrate, 3 mM NaN3, 100 mM DTT, 1150 mM NaCl, pH 5.5, VAPOR, DIFFUSION, SITTING DROP, temperature 291K, VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.79 Å R-free 0.222 |
| 4HDB Crystal Structure of HIV-1 protease mutants D30N complexed with inhibitor GRL-0519 Deposited 2012-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, D30N, L33I, L63I, C67A, C95A Mutation：Q7K, D30N, L33I, L63I, C67A, C95A | G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；1.46 M NaCl and 0.1 M Sodium Citrate buffer, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.49 Å R-free 0.214 |
| 4HDF Crystal Structure of HIV-1 protease mutants V82A complexed with inhibitor GRL-0519 Deposited 2012-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, L63I, C67A, V82A,C95A Mutation：Q7K, L33I, L63I, C67A, V82A,C95A | CL CHLORIDE ION × 1 G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；10% Ammonium Sulfate, 0.05M Citrate-Phosphate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.29 Å R-free 0.209 |
| 4HDP Crystal Structure of HIV-1 protease mutants I50V complexed with inhibitor GRL-0519 Deposited 2012-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, I50V, L63I, C67A, C95A Mutation：Q7K, L33I, I50V, L63I, C67A, C95A | G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；1.26-1.46 M NaCl, 0.06 M Sodium Acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.22 Å R-free 0.203 |
| 4HE9 Crystal Structure of HIV-1 protease mutants I54M complexed with inhibitor GRL-0519 Deposited 2012-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, L33I, I54M, L63I, C67A, C95A Mutation：Q7K, L33I, I54M, L63I, C67A, C95A | G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；0.6-0.93 M NaCl, 0.06 M Sodium Acetate, pH 4.6-5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.06 Å R-free 0.177 |
| 4HEG Crystal Structure of HIV-1 protease mutants R8Q complexed with inhibitor GRL-0519 Deposited 2012-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A Mutation：Q7K, R8Q, L33I, L63I, C67A, C95A | G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；298 K；22%-24% saturated Ammonium Sulfate, 130-135 mM Sodium Phosphate, 0.05 M Sodium Citrate, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.46 Å R-free 0.210 |
| 4HLA Crystal structure of wild type HIV-1 protease in complex with darunavir Deposited 2012-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；1.6 M Ammonium sulfate, 0.1 M MES monohydrate (pH 6.0), VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.95 Å R-free 0.228 |
| 4J54 Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-0519A Deposited 2013-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 2 IOD IODIDE ION × 22 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；0.25 M potassium iodide, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.55 Å R-free 0.260 |
| 4J55 Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-02031 Deposited 2013-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；298 K；1.2 M lithium chloride, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.31 Å R-free 0.229 |
| 4J5J Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Amprenavir Deposited 2013-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M Mutation：Q7K,L10F,I13V,I15V,D30N,V32I,L33F,E35D,M36I,S37N,I47V,I54L,Q58E,I62V,L63P,A71V,I84V,N88D,L89T,L90M | CL CHLORIDE ION × 3 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；298 K；1.67 M sodium chloride, 67 mM citrate/phosphate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 1.80 Å R-free 0.243 |
| 4JEC Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir Deposited 2013-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Not recorded | CL CHLORIDE ION × 1 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；0.1M MES, pH=6; 0.8M NaCl, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K
|
Resolution not provided |
| 5E5K Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 Deposited 2015-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, V32I, L33I, I47V, L63I, C67A, V82I, C95A Mutation：Q7K, V32I, L33I, I47V, L63I, C67A, V82I, C95A | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；NaCl, MES
|
Resolution 1.75 Å |
| 6P9A HIV-1 Protease multiple mutant PRS5B with Darunavir Deposited 2019-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; | PO4 PHOSPHATE ION × 4 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.9；292 K；2.2 M Ammonium Phosphate and 100 mM Tris buffer at pH 7.9.
|
Resolution 1.66 Å R-free 0.215 |
| 6P9B HIV-1 Protease multiple drug resistant mutant PRS5B with Amprenavir Deposited 2019-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; Mutation：;Q7K, L10I, V11I, E21D, A22V, L24M, E35N, M36I, S37D, R41K, M46L, I54V, Q61H, L63P, I64V, I66V, C67A, A71V, I72T, G73T, N83D, I84V, C95A ; | 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.9；292 K；1.8 M Ammonium Phosphate and 100 mM Tris buffer at pH 7.9.
|
Resolution 1.75 Å R-free 0.217 |
| 7DZM Crystal Structure of the cross-restricted T18A TCR and HLAB8101 bound to HIV-1 Gag TL9 peptide Deposited 2021-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
180–188（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298.15 K；0.2 M Potassium chloride, 0.05 M HEPES pH 7.5, 35% v/v Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 2.25 Å R-free 0.240 |
| 7DZN Crystal Structure of the cross-restricted T18A TCR and HLAB4201 bound to HIV-1 Gag TL9 peptide Deposited 2021-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
180–188（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298.15 K；0.1 M SPG pH 7.0, 25 % w/v PEG 1500
|
Resolution 2.63 Å R-free 0.261 |
| 7M9G HIV-1 Protease (I84V) in Complex with LR2-18 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 5 NF7 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.87 Å R-free 0.207 |
| 7M9H HIV-1 Protease (I84V) in Complex with LR2-20 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 5 NJG (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.89 Å R-free 0.196 |
| 7M9I HIV-1 Protease (I84V) in Complex with LR2-26 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | NJ1 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.82 Å R-free 0.211 |
| 7M9J HIV-1 Protease WT (NL4-3) in Complex with LR3-68 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | SO4 SULFATE ION × 3 YWM diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.86 Å R-free 0.223 |
| 7M9K HIV-1 Protease WT (NL4-3) in Complex with LR3-48 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | SO4 SULFATE ION × 4 YWP diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.84 Å R-free 0.221 |
| 7M9L HIV-1 Protease WT (NL4-3) in Complex with LR4-15 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | SO4 SULFATE ION × 2 YTY diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.75 Å R-free 0.216 |
| 7M9M HIV-1 Protease WT (NL4-3) in Complex with LR3-55 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | YWS diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.88 Å R-free 0.235 |
| 7M9N HIV-1 Protease (I84V) in Complex with LR3-68 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 3 YWM diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.82 Å R-free 0.206 |
| 7M9O HIV-1 Protease (I84V) in Complex with LR3-48 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 6 YWP diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.90 Å R-free 0.214 |
| 7M9P HIV-1 Protease (I84V) in Complex with LR3-55 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 6 YWS diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.82 Å R-free 0.203 |
| 7M9Q HIV-1 Protease WT (NL4-3) in Complex with LR4-33 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | SO4 SULFATE ION × 5 YUM (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.95 Å R-free 0.213 |
| 7M9V HIV-1 Protease (I84V) in Complex with NR01-141 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | YUJ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.89 Å R-free 0.208 |
| 7M9W HIV-1 Protease (I84V) in Complex with NR02-73 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | YUD (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.90 Å R-free 0.209 |
| 7M9X HIV-1 Protease (I84V) in Complex with NR02-79 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | YUA (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.83 Å R-free 0.208 |
| 7M9Z HIV-1 Protease (I84V) in Complex with TMC-126 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 7 DJR (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.83 Å R-free 0.193 |
| 7MA0 HIV-1 Protease (I84V) in Complex with LR2-91 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 6 NJM (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.92 Å R-free 0.198 |
| 7MA1 HIV-1 Protease (I84V) in Complex with GRL-98065 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 10 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.85 Å R-free 0.187 |
| 7MA2 HIV-1 Protease (I84V) in Complex with a Darunavir Derivative Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 6 XUY (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.87 Å R-free 0.191 |
| 7MA3 HIV-1 Protease (I84V) in Complex with UMass2 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 2 K14 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.97 Å R-free 0.209 |
| 7MA4 HIV-1 Protease (I84V) in Complex with UMass3 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 1 K2A (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.99 Å R-free 0.241 |
| 7MA5 HIV-1 Protease (I84V) in Complex with UMass4 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 4 K20 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.98 Å R-free 0.220 |
| 7MA6 HIV-1 Protease (I84V) in Complex with UMass5 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 4 K19 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 2.00 Å R-free 0.239 |
| 7MA7 HIV-1 Protease (I84V) in Complex with UMass7 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 2 K2D (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.92 Å R-free 0.200 |
| 7MA8 HIV-1 Protease (I84V) in Complex with UMass8 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 2 F53 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.90 Å R-free 0.231 |
| 7MA9 HIV-1 Protease (I84V) in Complex with UMass9 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 3 K2E (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.90 Å R-free 0.206 |
| 7MAA HIV-1 Protease (I84V) in Complex with UMass10 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 2 A61 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.93 Å R-free 0.227 |
| 7MAB HIV-1 Protease (I84V) in Complex with GS-8374 Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 5 KGQ DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.88 Å R-free 0.209 |
| 7MAC HIV-1 Protease (I84V) in Complex with PD4 (LR4-23) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | XUM diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.70 Å R-free 0.226 |
| 7MAD HIV-1 Protease (I84V) in Complex with PD5 (LR4-22) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | XUP diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.70 Å R-free 0.214 |
| 7MAE HIV-1 Protease (I84V) in Complex with PU1 (LR3-46) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | XUS diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.74 Å R-free 0.223 |
| 7MAF HIV-1 Protease (I84V) in Complex with PU2 (LR2-79) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 1 XUV diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}butyl]phenoxy}methyl)phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.90 Å R-free 0.206 |
| 7MAG HIV-1 Protease (I84V) in Complex with PU3 (LR3-69) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 3 XVP diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.92 Å R-free 0.225 |
| 7MAH HIV-1 Protease (I84V) in Complex with PU4 (LR2-78) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 3 XVM diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.88 Å R-free 0.220 |
| 7MAI HIV-1 Protease (I84V) in Complex with PU5 (LR4-47) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | XVJ diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.79 Å R-free 0.241 |
| 7MAJ HIV-1 Protease (I84V) in Complex with PU6 (LR3-66) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 3 TK7 diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.87 Å R-free 0.230 |
| 7MAK HIV-1 Protease (I84V) in Complex with PU7 (LR3-67) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 5 XVS diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.97 Å R-free 0.225 |
| 7MAL HIV-1 Protease (I84V) in Complex with PU8 (LR4-06) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | XVY diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.90 Å R-free 0.205 |
| 7MAN HIV-1 Protease (I84V) in Complex with PU9 (LR2-80) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I84V Mutation：I84V | SO4 SULFATE ION × 4 XW4 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.89 Å R-free 0.199 |
| 7MAO HIV-1 Protease (I84V) in Complex with PU10 (LR4-07) Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | SO4 SULFATE ION × 4 XVV diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.86 Å R-free 0.209 |
| 7MAP Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.95 Å R-free 0.247 |
| 7MAP Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V Mutation：L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.95 Å R-free 0.247 |
| 7MAQ Drug Resistant HIV-1 Protease (L10F, V32I, L33F, K45I, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.93 Å R-free 0.262 |
| 7MAQ Drug Resistant HIV-1 Protease (L10F, V32I, L33F, K45I, A71V, V82I, I84V) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V Mutation：L10F, V32I, L33F, K45I, A71V, V82I, I84V | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1 M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.93 Å R-free 0.262 |
| 7MAR Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
501–599（99 aa）
Fragment：UNP residues 501-599
Chain D
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.70 Å R-free 0.253 |
| 7MAR Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V Mutation：L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.70 Å R-free 0.253 |
| 7MAS Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10F, M46I, I50V, F53L, L63P, G73S Mutation：L10F, M46I, I50V, F53L, L63P, G73S | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.50 Å R-free 0.225 |
| 7MAS Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV Deposited 2021-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
501–599（99 aa）
Fragment：UNP residues 501-599
Chain D
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：L10F, M46I, I50V, F53L, L63P, G73S Mutation：L10F, M46I, I50V, F53L, L63P, G73S | 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.3-3.5 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.50 Å R-free 0.225 |
| 7N6T Crystal structure of inhibitor-free HIV-1 PRS17 revertant mutant PRS17 V48G Deposited 2021-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.2 M sodium citrate tribasic dihydrate, 0.1 M HEPES pH 7.5, 20% w/v 2-propanol
|
Resolution 1.32 Å R-free 0.186 |
| 7N6V Crystal structure of HIV-1 Protease multiple mutants PRS17 with Revertant mutation V48G bound to inhibitor Amprenavir Deposited 2021-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A | 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.7；298 K；26% PEG 8000, 0.1 M sodium cacodylate pH 6.7, 0.2 M sodium acetate
|
Resolution 1.39 Å R-free 0.198 |
| 7N6X Crystal structure of HIV-1 Protease multiple mutants PRS17 bound to inhibitor Amprenavir Deposited 2021-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, G48V, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A Mutation：Q7K, L10I, K20R, L33I, E35D, M36I, S37D, M46L, G48V, I54V, D60E, I62V, L63P, C67A, A71V, I72V, V77I, V82S, L90M, I93L, C95A | 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；37.5% Tacsimate (Hampton Research)
|
Resolution 1.47 Å R-free 0.227 |
| 7UPJ HIV-1 PROTEASE/U101935 COMPLEX Deposited 1996-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.8；pH 5.8
|
Resolution 2.00 Å |
| 8DCH Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) Deposited 2022-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; | G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.2；298 K；Hanging-drop vapor diffusion using equal volumes of protein stock (3.9 mg/mL) and well reservoir solution. Cryoprotected in 30% glycerol. Complex on ice at 1:8 ratio of PR to PI, crystallized in 1 M NaCl and 0.1 M sodium acetate pH 5.2
|
Resolution 1.25 Å R-free 0.186 |
| 8DCI Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x (inhibitor-free) Deposited 2022-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; Mutation：;Q7K, L10F, I13V, L19I, K20T, V32I, L33I, E35N, M36I, M46I, G48Q, I54L, L63P, C67E, A71V, T74S, L76V, I84V, L89V, L90M, T91S, I93L, C95A ; | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；Hanging-drop vapor diffusion using equal volumes of protein stock (3.9 mg/mL) and well reservoir solution. Cryoprotected in 30% glycerol. Crystallized in 0.85 M NaCl and 0.1 M sodium acetate pH 5.4
|
Resolution 1.62 Å R-free 0.227 |
| 9YKP HIV-1 Protease WT (NL4-3) with Inhibitor NR01-141 Deposited 2025-10-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | SO4 SULFATE ION × 5 YUJ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.96 Å R-free 0.227 |
| 9YRA HIV-1 Protease WT (NL4-3) in Complex with NR02-79 Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | YUA (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.91 Å R-free 0.234 |
| 9YRR HIV-1 Protease WT (NL4-3) in Complex with LR4-44 Deposited 2025-10-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | YUP (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.89 Å R-free 0.227 |
| 9YRY Crystal structure of HIV-1 Protease WT (NL4-3) in Complex with NR02-73 Deposited 2025-10-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | SO4 SULFATE ION × 4 YUD (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
|
Resolution 1.95 Å R-free 0.214 |
198 other PDB entries and 210 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | POL_HV1BR |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 2–558； UniProt 600–1156 |
