Current Protein Identity：P04587
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1BDL HIV-1 (2:31-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386 Deposited 1998-05-10 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：T31S, V32I, L33V, E34A, E35G, M36I, S37E Mutation：T31S, V32I, L33V, E34A, E35G, M36I, S37E | IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；HANGING DROP VAPOUR DIFFUSION, BY MIXING EQUAL VOLUMES OF RESERVOIR AND SAMPLE, 21 DEGREES C. RESERVOIR: 10% PEG-1000, 0.2M AMMONIUM SULFATE, 0.1 M MES, PH 6.0. SAMPLE: 3.5 MG/ML PROTEIN/INHIBITOR COMPLEX AT 1:5 MOLAR RATIO., vapor diffusion - hanging drop
|
Resolution 2.80 Å R-free 0.255 |
| 1BDQ HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386 Deposited 1998-05-10 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：T31S, V32I, L33V, E34A, E35G, M36I, S37E, I47V, V82I Mutation：T31S, V32I, L33V, E34A, E35G, M36I, S37E, I47V, V82I | IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；294 K；HANGING DROP VAPOUR DIFFUSION, BY MIXING EQUAL VOLUMES OF RESERVOIR AND SAMPLE, 21 DEGREES C. RESERVOIR: 35% 3.5 MG/ML PROTEIN/INHIBITOR COMPLEX AT 1:5 MOLAR RATIO., pH 5.6, vapor diffusion - hanging drop, temperature 294K
|
Resolution 2.50 Å R-free 0.261 |
| 1BDR HIV-1 (2: 31, 33-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386 Deposited 1998-05-10 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：T31S, L33V, E34T, E35G, M36I, S37E Mutation：T31S, L33V, E34T, E35G, M36I, S37E | IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.2；294 K；HANGING DROP VAPOUR DIFFUSION, BY MIXING EQUAL VOLUMES OF RESERVOIR AND SAMPLE, 21 DEG. C RESERVOIR: 28% 3.5 MG/ML PROTEIN/INHIBITOR COMPLEX AT 1:5 MOLAR RATIO., pH 5.2, vapor diffusion - hanging drop, temperature 294K
|
Resolution 2.80 Å R-free 0.255 |
| 1FEJ STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES Deposited 2000-07-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
69–167（99 aa）
Chain D
69–167（99 aa）
|
Mutation：L90M Mutation：L90M | 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 6.5；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%,
SATURATED AMMONIUM SULPHATE 25-50%, PROTEIN 2-5 MG/ML, pH 5.0-6.5.
VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 1.78 Å R-free 0.285 |
| 1FF0 STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES. Deposited 2000-07-24 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
69–167（99 aa）
Chain D
69–167（99 aa）
|
Mutation：K45I Mutation：K45I | 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 6.5；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%, SATURATED AMMONIUM
SULPHATE 25-50%, PROTEIN 2-5 MG/ML. pH 5.0-6.5
VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 1.85 Å R-free 0.232 |
| 1FFF STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE : HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES. Deposited 2000-07-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
69–167（99 aa）
Chain D
69–167（99 aa）
|
Mutation：D30N Mutation：D30N | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO 10%,
SATURATED AMMONIUM SULPHATE 25-50%, PROTEIN 2-5 MG/ML, pH 5-6.5.
VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 1.90 Å R-free 0.248 |
| 1FFI STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES Deposited 2000-07-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
69–167（99 aa）
Chain D
69–167（99 aa）
|
Mutation：D30N Mutation：D30N | 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；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM, DMSO
10%, SATURATED AMMONIUM SULPHAT25-50%, PROTEIN 2-5 MG/ML, pH 5-6.5.
VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 1.70 Å R-free 0.252 |
| 1FG6 STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES Deposited 2000-07-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
69–167（99 aa）
Chain D
69–167（99 aa）
|
Mutation：N88D Mutation：N88D | 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；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM,
DMSO 10%, SATURATED AMMONIUM SULPHAT25-50%, PROTEIN 2-5 MG/ML, pH 5.0-6.5.
VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 1.80 Å R-free 0.248 |
| 1FG8 STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES Deposited 2000-07-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
69–167（99 aa）
Chain D
69–167（99 aa）
|
Mutation：N88D Mutation：N88D | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM,
DMSO 10%, SATURATED AMMONIUM SULPHAT25-50%, PROTEIN 2-5 MG/ML, pH 5.0-6.5.
VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 1.85 Å R-free 0.267 |
| 1FGC STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES Deposited 2000-07-28 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
69–167（99 aa）
Chain D
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | 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；298 K；CITRATE/PHOSPHATE BUFFER 0.05M, DTT 10MM,
DMSO 10%, SATURATED AMMONIUM SULPHAT25-50%, PROTEIN 2-5 MG/ML, pH 5.0-6.5.
VAPOR DIFFUSION, HANGING DROP at 298K
|
Resolution 1.90 Å R-free 0.268 |
| 1G2K HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 Deposited 2000-10-20 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：RESIDUES 1-99
Chain B
69–167（99 aa）
Fragment：RESIDUES 1-99
|
Not recorded | NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；50 mM MES, 0.4 M NaCl, pH 5.5, VAPOR DIFFUSION, HANGING DROP at 277K
|
Resolution 1.95 Å R-free 0.240 |
| 1HPV CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH VX-478, A POTENT AND ORALLY BIOAVAILABLE INHIBITOR OF THE ENZYME Deposited 1994-11-18 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.90 Å |
| 1HVJ INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE Deposited 1994-01-26 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | A78 N-{1-BENZYL-3-HYDROXY-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 2.00 Å |
| 1HVS STRUCTURAL BASIS OF DRUG RESISTANCE FOR THE V82A MUTANT OF HIV-1 PROTEASE: BACKBONE FLEXIBILITY AND SUBSITE REPACKING Deposited 1994-11-17 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.25 Å |
| 1K1T Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance Deposited 2001-09-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：K45I, V82S Mutation：K45I, V82S | 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 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-50% Saturated Ammonium Sulphate, 10% DMSO, 0.25M citrate/0.5M phosphate buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.20 Å R-free 0.227 |
| 1K1U Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance Deposited 2001-09-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, l33I, K45I, L63I, C67A, L90M, C95A Mutation：Q7K, l33I, K45I, L63I, C67A, L90M, C95A | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-50% Saturated Ammonium Sulphate, 10% DMSO, 0.25M citrate/0.5M phosphate buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.55 Å R-free 0.265 |
| 1K2B Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance Deposited 2001-09-26 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, l33I, L63I, C67A, C95A, N88D, L90M Mutation：Q7K, l33I, L63I, C67A, C95A, N88D, L90M | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-50% Saturated Ammonium Sulphate, 10% DMSO, 0.25M citrate/0.5M phosphate buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.278 |
| 1K2C Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance Deposited 2001-09-26 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：D30N, V82S, Q7K, L33I, L63I, C67A, C95A Mutation：D30N, V82S, Q7K, L33I, L63I, C67A, C95A | 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-50% Saturated Ammonium Sulphate, 10% DMSO, 0.25M citrate/0.5M phosphate buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.299 |
| 1Q9P Solution structure of the mature HIV-1 protease monomer Deposited 2003-08-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
501–595（95 aa）
|
Mutation：Q507K, L533I, L563I, C567A, C595A | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 5.8；293 K；Ionic strength (raw mmCIF value) 20mM；Pressure ambient
NMR sample composition
0.5mM HIV-1 protease u-15N, 13C, 20mM phosphate buffer, 95% H2O, 5%D2O | 95% H2O/5% D2O
|
Resolution not provided |
| 1TCX HIV TRIPLE MUTANT PROTEASE COMPLEXED WITH INHIBITOR SB203386 Deposited 1996-06-05 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：I32V, V47I, I82V Mutation：I32V, V47I, I82V | IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.30 Å |
| 1WJE SOLUTION STRUCTURE OF H12C MUTANT OF THE N-TERMINAL ZN BINDING DOMAIN OF HIV-1 INTEGRASE COMPLEXED TO CADMIUM, NMR, MINIMIZED AVERAGE STRUCTURE Deposited 1998-06-11 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
728–773（46 aa）
|
Mutation：H12C | CD CADMIUM ION × 1 | SOLUTION NMR |
NMR measurement conditions
pH 4.5；308 K
|
Resolution not provided |
| 1WJF SOLUTION STRUCTURE OF H12C MUTANT OF THE N-TERMINAL ZN BINDING DOMAIN OF HIV-1 INTEGRASE COMPLEXED TO CADMIUM, NMR, 40 STRUCTURES Deposited 1998-06-11 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
728–782（55 aa）
|
Mutation：H12C | CD CADMIUM ION × 1 | SOLUTION NMR |
NMR measurement conditions
pH 4.5；308 K
|
Resolution not provided |
| 2AOC Crystal structure analysis of HIV-1 protease mutant I84V with a substrate analog P2-NC Deposited 2005-08-12 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, I84V, C95A Mutation：Q7K, L33I, L63I, C67A, I84V, C95A | UNX UNKNOWN LIGAND × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 3 DMS DIMETHYL SULFOXIDE × 3 GOL GLYCEROL × 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 5.4；293 K；SODIUM CHLORIDE 0.4M, DMSO 5%, CITRATE PHOSPHATE BUFFER PH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.30 Å R-free 0.166 |
| 2AOD Crystal structure analysis of HIV-1 protease with a substrate analog P2-NC Deposited 2005-08-12 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A Mutation：Q7K, L33I, L63I, C67A, C95A | DMS DIMETHYL SULFOXIDE × 1 UNX UNKNOWN LIGAND × 1 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide × 1 GOL GLYCEROL × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；AMMONIUM SULFATE 17%, CITRATE PHOSPHATE BUFFER PH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.40 Å R-free 0.196 |
| 2AOE crystal structure analysis of HIV-1 protease mutant V82A with a substrate analog CA-P2 Deposited 2005-08-12 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
Chain B
69–167（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
|
Mutation：YES Mutation：YES | NA SODIUM ION × 1 CL CHLORIDE ION × 3 DMS DIMETHYL SULFOXIDE × 1 ACY ACETIC ACID × 1 GOL GLYCEROL × 3 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；293 K；SODIUM CHLORIDE 1.3M, DMSO 7%,SODIUM ACETATE BUFFER, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.54 Å R-free 0.198 |
| 2AOF Crystal structure analysis of HIV-1 Protease mutant V82A with a substrate analog P1-P6 Deposited 2005-08-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
Chain B
69–167（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
|
Mutation：YES Mutation：YES | NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACY ACETIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；SODIUM CHLORIDE 0.8M, DMSO 5%,SODIUM ACETATE BUFFER, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.32 Å R-free 0.184 |
| 2AOG Crystal structure analysis of HIV-1 protease mutant V82A with a substrate analog P2-NC Deposited 2005-08-12 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, V82A, C95A Mutation：Q7K, L33I, L63I, C67A, V82A, C95A | 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide × 1 UNX UNKNOWN LIGAND × 1 GOL GLYCEROL × 5 ACY ACETIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；SODIUM CHLORIDE 0.4M, DMSO 5%,CITRATE PHOSPHATE BUFFER, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.10 Å R-free 0.166 |
| 2AOH Crystal structure analysis of HIV-1 Protease mutant V82A with a substrate analog P6-PR Deposited 2005-08-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
Chain B
69–167（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
|
Mutation：YES Mutation：YES | NA SODIUM ION × 1 CL CHLORIDE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；AMMONIUM SULFATE 30%, DMSO 7%,SODIUM ACETATE BUFFER, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.42 Å R-free 0.233 |
| 2AOI Crystal structure analysis of HIV-1 protease with a substrate analog P1-P6 Deposited 2005-08-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：HIV-1 PROTEASE (RETROPEPSIN)
Chain B
69–167（99 aa）
Fragment：HIV-1 PROTEASE (RETROPEPSIN)
|
Mutation：YES Mutation：YES | SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；AMMONIUM SULFATE 10%, DMSO 5%,SODIUM ACETATE BUFFER, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.40 Å R-free 0.210 |
| 2AOJ Crystal structure analysis of HIV-1 protease with a substrate analog P6-PR Deposited 2005-08-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：HIV-1 PROTEASE (RETROPEPSIN)
Chain B
69–167（99 aa）
Fragment：HIV-1 PROTEASE (RETROPEPSIN)
|
Mutation：YES Mutation：YES | DMS DIMETHYL SULFOXIDE × 2 ACY ACETIC ACID × 4 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；AMMONIUM SULFATE 27%, DMSO 7%,SODIUM ACETATE BUFFER, pH 5.0, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.60 Å R-free 0.229 |
| 2AVM Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, AND G73S Deposited 2005-08-30 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：Protease Retropepsin
Chain B
69–167（99 aa）
Fragment：Protease Retropepsin
|
Not recorded | 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 ACY ACETIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.8；295 K；CITRATE/PHOSPHATE BUFFER, PH 5.8,SATURATED AMMONIUM SULPHATE, 5-10%,DMSO 13%, pH 5.80, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
|
Resolution 1.10 Å R-free 0.132 |
| 2AVO Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, AND G73S Deposited 2005-08-30 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：protease retropepsin
Chain B
69–167（99 aa）
Fragment：protease retropepsin
|
Not recorded | SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 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 ACY ACETIC ACID × 2 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.2；295 K；CITRATE/PHOSPHATE BUFFER, PH 5.2, SATURATED AMMONIUM SULPHATE, 25%, VAPOR DIFFUSION, HANGING DROP, pH 5.20, temperature 295.0K
|
Resolution 1.10 Å R-free 0.138 |
| 2AVQ Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, AND G73S Deposited 2005-08-30 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：RETROPEPSIN
Chain B
69–167（99 aa）
Fragment：RETROPEPSIN
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 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 5.8；295 K；CITRATE/PHOSPHATE BUFFER, PH 5.8,SATURATED AMMONIUM SULPHATE, 15-20%,DMSO 10%, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
|
Resolution 1.30 Å R-free 0.144 |
| 2AVS kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, and G73S Deposited 2005-08-30 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：retropepsin
Chain B
69–167（99 aa）
Fragment：retropepsin
|
Not recorded | PO4 PHOSPHATE ION × 2 SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 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 ACY ACETIC ACID × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.8；295 K；CITRATE/PHOSPHATE BUFFER, PH 5.8, SATURATED AMMONIUM SULPHATE, 30-35%, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
|
Resolution 1.10 Å R-free 0.141 |
| 2AVV Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, and G73S Deposited 2005-08-30 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Fragment：RETROPEPSIN
Chain B
69–167（99 aa）
Fragment：RETROPEPSIN
|
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 ACY ACETIC ACID × 2 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；CITRATE/PHOSPHATE BUFFER, PH 6.0, SATURATED AMMONIUM SULPHATE, 40%, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.50 Å R-free 0.210 |
| 2AVV Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, and G73S Deposited 2005-08-30 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
69–167（99 aa）
Fragment：RETROPEPSIN
Chain E
69–167（99 aa）
Fragment：RETROPEPSIN
|
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 ACY ACETIC ACID × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；CITRATE/PHOSPHATE BUFFER, PH 6.0, SATURATED AMMONIUM SULPHATE, 40%, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.50 Å R-free 0.210 |
| 2BPV HIV-1 protease-inhibitor complex Deposited 1998-01-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.90 Å |
| 2BPW HIV-1 protease-inhibitor complex Deposited 1998-01-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 2BPX HIV-1 protease-inhibitor complex Deposited 1998-01-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 2.80 Å |
| 2BPY HIV-1 protease-inhibitor complex Deposited 1998-01-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | 3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.90 Å |
| 2BPZ HIV-1 protease-inhibitor complex Deposited 1998-01-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
69–167（99 aa）
Chain B
69–167（99 aa）
|
Not recorded | 3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.50 Å |
| 2F80 HIV-1 Protease mutant D30N complexed with inhibitor TMC114 Deposited 2005-12-01 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
Chain B
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
|
Mutation：Q7K, D30N, L33I, L63I, C67A, C95A Mutation：Q7K, D30N, L33I, L63I, C67A, C95A | CL CHLORIDE ION × 2 SO4 SULFATE 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
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；NaOAc buffer (pH = 4.6), 1% DMSO, 0.5% dioxane and 10% NaCl as a precipitating agent, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.45 Å R-free 0.218 |
| 2F80 HIV-1 Protease mutant D30N complexed with inhibitor TMC114 Deposited 2005-12-01 | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain A
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
Chain B
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
|
Mutation：Q7K, D30N, L33I, L63I, C67A, C95A Mutation：Q7K, D30N, L33I, L63I, C67A, C95A | CL CHLORIDE ION × 4 SO4 SULFATE 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 × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；NaOAc buffer (pH = 4.6), 1% DMSO, 0.5% dioxane and 10% NaCl as a precipitating agent, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.45 Å R-free 0.218 |
| 2F81 HIV-1 Protease mutant L90M complexed with inhibitor TMC114 Deposited 2005-12-01 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
Chain B
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
|
Mutation：Q7K, L33I, L63I, C67A, L90M, C95A Mutation：Q7K, L33I, L63I, C67A, L90M, 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 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；NaoAc buffer (pH = 4.2), and 5% NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.25 Å R-free 0.189 |
| 2F8G HIV-1 protease mutant I50V complexed with inhibitor TMC114 Deposited 2005-12-02 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
Chain B
500–598（99 aa）
Fragment：PROTEASE (RETROPEPSIN)
|
Mutation：Q7K, L33I, I50V, L63I, C67A, C95A Mutation：Q7K, L33I, I50V, L63I, C67A, C95A | NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACY ACETIC ACID × 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 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.8；293 K；NaOAc buffer (pH = 4.8), 2% DMSO, 0.5% dioxane, and 10% NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.22 Å R-free 0.188 |
| 2NMY Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir Deposited 2006-10-23 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q506K,L532I,L562I,C566A,V581A,C594A Mutation：Q506K,L532I,L562I,C566A,V581A,C594A | CL CHLORIDE ION × 2 NA SODIUM ION × 1 SO4 SULFATE ION × 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 4.6；298 K；SODIUM CHLORIDE 0.6M, DMSO 10%, SODIUM ACETATE BUFFER PH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.10 Å R-free 0.181 |
| 2NMZ Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir Deposited 2006-10-23 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q506K,L532I,L562I,C566A,V581A,C594A Mutation：Q506K,L532I,L562I,C566A,V581A,C594A | SO4 SULFATE ION × 3 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 5.4；298 K；AMMONIUM SULFATE 40%, CITRATE PHOSPHATE BUFFER PH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 0.97 Å R-free 0.144 |
| 2NNK Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir Deposited 2006-10-24 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q506K,L532I,L562I,C566A,I583V,C594A Mutation：Q506K,L532I,L562I,C566A,I583V,C594A | NA SODIUM ION × 2 CL CHLORIDE ION × 3 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 ACY ACETIC ACID × 1 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；NACL 1.6M, SODIUM ACETATE BUFFER, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.25 Å R-free 0.187 |
| 2NNP Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir Deposited 2006-10-24 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
500–598（99 aa）
Chain B
500–598（99 aa）
|
Mutation：Q506K,L532I,L562I,C566A,I583V,C594A Mutation：Q506K,L532I,L562I,C566A,I583V,C594A | 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 ACY ACETIC ACID × 2 GOL GLYCEROL × 2 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；AMMONIUM SULFATE 26%, CITRATE PHOSPHATE BUFFER, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.20 Å R-free 0.199 |
| 2Z54 The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir Deposited 2007-06-28 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
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 | mmCIF provides none of the parsed conditions | Resolution 2.31 Å R-free 0.254 |
| 3B7V HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate NLLTQI Deposited 2007-10-31 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
501–599（99 aa）
Fragment：UNP residues 501-599
Chain B
501–599（99 aa）
Fragment：UNP residues 501-599
|
Mutation：K507Q, I533L, I563L, A567C, A595C Mutation：K507Q, I533L, I563L, A567C, A595C | NA SODIUM ION × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；50mM sodium phosphate/100mM sodium citrate, 10% NaCl (w/w), 2.5% glycerol (v/v), pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.46 Å R-free 0.212 |
| 3B80 HIV-1 protease mutant I54V complexed with gem-diol-amine intermediate NLLTQI Deposited 2007-10-31 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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, I554V, L563I, C567A, C595A Mutation：Q507K, L533I, I554V, L563I, C567A, C595A | NA SODIUM ION × 1 CL CHLORIDE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；12.5mM sodium phosphate/50mM sodium citrate buffer, 8% NaCl (w/w), 10% glycerol (v/v), pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.50 Å R-free 0.219 |
| 3CYW Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir Deposited 2008-04-27 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：G48V Mutation：G48V | CL CHLORIDE ION × 5 017 (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 5.8；295 K；CITRATE/PHOSPHATE BUFFER, KCl, 1.3M, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.40 Å R-free 0.234 |
| 3CYX Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira Deposited 2008-04-27 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I50V Mutation：I50V | 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 NA SODIUM ION × 1 ACY ACETIC ACID × 1 GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；PHOSPHATE BUFFEr, 30-35% SATURATED AMMONIUM SULPHATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.20 Å R-free 0.192 |
| 3D1X Crystal structure of HIV-1 mutant I54M and inhibitor saquinavir Deposited 2008-05-06 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I54M Mutation：I54M | CL CHLORIDE ION × 3 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 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；SODIUM ACETATE BUFFER, 10-15% NaCl, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.05 Å R-free 0.147 |
| 3D1Y Crystal structure of HIV-1 mutant I54V and inhibitor SAQUINA Deposited 2008-05-06 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I54V Mutation：I54V | NA SODIUM ION × 1 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 5.4；295 K；SODIUM ACETATE BUFFER, 1M NaCl, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.05 Å R-free 0.174 |
| 3D1Z Crystal structure of HIV-1 mutant I54M and inhibitor DARUNAVIR Deposited 2008-05-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：I54M Mutation：I54M | CL CHLORIDE ION × 3 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE × 1 ACY ACETIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；SODIUM ACETATE BUFFER, 20-25% NaCl, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.30 Å R-free 0.174 |
| 3D20 Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA Deposited 2008-05-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Mutation：Q7K, L33I, L63I, C67A, C95A, I54V Mutation：Q7K, L33I, L63I, C67A, C95A, I54V | 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 6；295 K；0.2M SODIUM ACETATE, PHOSPHATE BUFFER, 30% AMmONIUM SULFATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.05 Å R-free 0.180 |
| 6B36 Crystal Structure of HIV Protease complexed with (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide Deposited 2017-09-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 4 CKD (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate, pH 5.0-5.5
300-500mM NaCl
|
Resolution 1.63 Å R-free 0.202 |
| 6B38 Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide Deposited 2017-09-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 CKM N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5
300-500 mM NaCl
|
Resolution 1.48 Å R-free 0.196 |
| 6B3C Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide Deposited 2017-09-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 CKS N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5
300-500 mM NaCl
|
Resolution 1.60 Å R-free 0.194 |
| 6B3F Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide Deposited 2017-09-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 CKV N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5
300-500 mM NaCl
|
Resolution 1.46 Å R-free 0.196 |
| 6B3G Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide Deposited 2017-09-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CL CHLORIDE ION × 3 CKY N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5
300-500 mM NaCl
|
Resolution 1.50 Å R-free 0.202 |
| 6B3H Crystal Structure of HIV Protease complexed with N-(2-(2-((6R,9S)-2,2-dioxido-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl)-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide Deposited 2017-09-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
501–599（99 aa）
Chain B
501–599（99 aa）
|
Not recorded | CN4 N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide × 2 CL CHLORIDE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5
300-500 mM NaCl
|
Resolution 1.62 Å R-free 0.199 |