3d20

Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA

Method: X-RAY DIFFRACTION D_max: 61.0 Å Quality: GOOD

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

HIV-1 Protease

Human immunodeficiency virus type 1

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白同源多聚体同源多聚体蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 A； UniProt 501–599 链 B； UniProt 501–599	突变：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结晶条件：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	分辨率 1.05 Å R-free 0.180

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 3D20	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
1BDL HIV-1 (2:31-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386 提交 1998-05-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	突变：T31S, V32I, L33V, E34A, E35G, M36I, S37E 突变：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结晶条件 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	分辨率 2.80 Å R-free 0.255
1BDQ HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386 提交 1998-05-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	突变：T31S, V32I, L33V, E34A, E35G, M36I, S37E, I47V, V82I 突变：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结晶条件 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	分辨率 2.50 Å R-free 0.261
1BDR HIV-1 (2: 31, 33-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386 提交 1998-05-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	突变：T31S, L33V, E34T, E35G, M36I, S37E 突变：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结晶条件 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	分辨率 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 提交 2000-07-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 69–167（99 aa）链 D 69–167（99 aa）	突变：L90M 突变：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结晶条件 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	分辨率 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. 提交 2000-07-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 69–167（99 aa）链 D 69–167（99 aa）	突变：K45I 突变：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结晶条件 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	分辨率 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. 提交 2000-07-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 69–167（99 aa）链 D 69–167（99 aa）	突变：D30N 突变：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结晶条件 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	分辨率 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 提交 2000-07-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 69–167（99 aa）链 D 69–167（99 aa）	突变：D30N 突变：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结晶条件 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	分辨率 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 提交 2000-07-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 69–167（99 aa）链 D 69–167（99 aa）	突变：N88D 突变：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结晶条件 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	分辨率 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 提交 2000-07-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 69–167（99 aa）链 D 69–167（99 aa）	突变：N88D 突变：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结晶条件 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	分辨率 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 提交 2000-07-28	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 69–167（99 aa）链 D 69–167（99 aa）	突变：Q7K, L33I, L63I, C67A, C95A 突变：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结晶条件 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	分辨率 1.90 Å R-free 0.268
1G2K HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 提交 2000-10-20	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）片段：RESIDUES 1-99 链 B 69–167（99 aa）片段：RESIDUES 1-99	未记录	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结晶条件 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	分辨率 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 提交 1994-11-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.90 Å
1HVJ INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE 提交 1994-01-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	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 未提供已读取条件	分辨率 2.00 Å
1HVS STRUCTURAL BASIS OF DRUG RESISTANCE FOR THE V82A MUTANT OF HIV-1 PROTEASE: BACKBONE FLEXIBILITY AND SUBSITE REPACKING 提交 1994-11-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	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 未提供已读取条件	分辨率 2.25 Å
1K1T Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance 提交 2001-09-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）链 B 500–598（99 aa）	突变：K45I, V82S 突变：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结晶条件 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	分辨率 1.20 Å R-free 0.227
1K1U Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance 提交 2001-09-25	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：Q7K, l33I, K45I, L63I, C67A, L90M, C95A 突变：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结晶条件 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	分辨率 1.55 Å R-free 0.265
1K2B Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance 提交 2001-09-26	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：Q7K, l33I, L63I, C67A, C95A, N88D, L90M 突变：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结晶条件 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	分辨率 1.70 Å R-free 0.278
1K2C Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance 提交 2001-09-26	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：D30N, V82S, Q7K, L33I, L63I, C67A, C95A 突变：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结晶条件 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	分辨率 2.20 Å R-free 0.299
1Q9P Solution structure of the mature HIV-1 protease monomer 提交 2003-08-25	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 501–595（95 aa）	突变：Q507K, L533I, L563I, C567A, C595A	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 5.8；293 K；离子强度（mmCIF原始值）20mM；压力 ambient NMR样品组成 0.5mM HIV-1 protease u-15N, 13C, 20mM phosphate buffer, 95% H2O, 5%D2O \| 95% H2O/5% D2O	分辨率未提供
1TCX HIV TRIPLE MUTANT PROTEASE COMPLEXED WITH INHIBITOR SB203386 提交 1996-06-05	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	突变：I32V, V47I, I82V 突变：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 未提供已读取条件	分辨率 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 提交 1998-06-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 728–773（46 aa）	突变：H12C	CD CADMIUM ION × 1	SOLUTION NMR NMR测量条件 pH 4.5；308 K	分辨率未提供
1WJF SOLUTION STRUCTURE OF H12C MUTANT OF THE N-TERMINAL ZN BINDING DOMAIN OF HIV-1 INTEGRASE COMPLEXED TO CADMIUM, NMR, 40 STRUCTURES 提交 1998-06-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 728–782（55 aa）	突变：H12C	CD CADMIUM ION × 1	SOLUTION NMR NMR测量条件 pH 4.5；308 K	分辨率未提供
2AOC Crystal structure analysis of HIV-1 protease mutant I84V with a substrate analog P2-NC 提交 2005-08-12	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	突变：Q7K, L33I, L63I, C67A, I84V, C95A 突变：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结晶条件 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	分辨率 1.30 Å R-free 0.166
2AOD Crystal structure analysis of HIV-1 protease with a substrate analog P2-NC 提交 2005-08-12	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	突变：Q7K, L33I, L63I, C67A, C95A 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；AMMONIUM SULFATE 17%, CITRATE PHOSPHATE BUFFER PH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.40 Å R-free 0.196
2AOE crystal structure analysis of HIV-1 protease mutant V82A with a substrate analog CA-P2 提交 2005-08-12	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）片段：PROTEASE (RETROPEPSIN) 链 B 69–167（99 aa）片段：PROTEASE (RETROPEPSIN)	突变：YES 突变：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结晶条件 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	分辨率 1.54 Å R-free 0.198
2AOF Crystal structure analysis of HIV-1 Protease mutant V82A with a substrate analog P1-P6 提交 2005-08-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 69–167（99 aa）片段：PROTEASE (RETROPEPSIN) 链 B 69–167（99 aa）片段：PROTEASE (RETROPEPSIN)	突变：YES 突变：YES	NA SODIUM ION × 1 CL CHLORIDE ION × 2 ACY ACETIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.32 Å R-free 0.184
2AOG Crystal structure analysis of HIV-1 protease mutant V82A with a substrate analog P2-NC 提交 2005-08-12	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	突变：Q7K, L33I, L63I, C67A, V82A, C95A 突变：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结晶条件 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	分辨率 1.10 Å R-free 0.166
2AOH Crystal structure analysis of HIV-1 Protease mutant V82A with a substrate analog P6-PR 提交 2005-08-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 69–167（99 aa）片段：PROTEASE (RETROPEPSIN) 链 B 69–167（99 aa）片段：PROTEASE (RETROPEPSIN)	突变：YES 突变：YES	NA SODIUM ION × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.42 Å R-free 0.233
2AOI Crystal structure analysis of HIV-1 protease with a substrate analog P1-P6 提交 2005-08-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 69–167（99 aa）片段：HIV-1 PROTEASE (RETROPEPSIN) 链 B 69–167（99 aa）片段：HIV-1 PROTEASE (RETROPEPSIN)	突变：YES 突变：YES	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.40 Å R-free 0.210
2AOJ Crystal structure analysis of HIV-1 protease with a substrate analog P6-PR 提交 2005-08-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 69–167（99 aa）片段：HIV-1 PROTEASE (RETROPEPSIN) 链 B 69–167（99 aa）片段：HIV-1 PROTEASE (RETROPEPSIN)	突变：YES 突变：YES	DMS DIMETHYL SULFOXIDE × 2 ACY ACETIC ACID × 4 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；AMMONIUM SULFATE 27%, DMSO 7%,SODIUM ACETATE BUFFER, pH 5.0, VAPOR DIFFUSION, HANGING DROP	分辨率 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 提交 2005-08-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）片段：Protease Retropepsin 链 B 69–167（99 aa）片段：Protease Retropepsin	未记录	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结晶条件 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	分辨率 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 提交 2005-08-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）片段：protease retropepsin 链 B 69–167（99 aa）片段：protease retropepsin	未记录	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结晶条件 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	分辨率 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 提交 2005-08-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）片段：RETROPEPSIN 链 B 69–167（99 aa）片段：RETROPEPSIN	未记录	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结晶条件 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	分辨率 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 提交 2005-08-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）片段：retropepsin 链 B 69–167（99 aa）片段：retropepsin	未记录	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结晶条件 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	分辨率 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 提交 2005-08-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）片段：RETROPEPSIN 链 B 69–167（99 aa）片段：RETROPEPSIN	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；CITRATE/PHOSPHATE BUFFER, PH 6.0, SATURATED AMMONIUM SULPHATE, 40%, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 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 提交 2005-08-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 D 69–167（99 aa）片段：RETROPEPSIN 链 E 69–167（99 aa）片段：RETROPEPSIN	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；CITRATE/PHOSPHATE BUFFER, PH 6.0, SATURATED AMMONIUM SULPHATE, 40%, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.50 Å R-free 0.210
2BPV HIV-1 protease-inhibitor complex 提交 1998-01-22	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	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 未提供已读取条件	分辨率 1.90 Å
2BPW HIV-1 protease-inhibitor complex 提交 1998-01-22	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	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 未提供已读取条件	分辨率 2.80 Å
2BPX HIV-1 protease-inhibitor complex 提交 1998-01-22	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	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 未提供已读取条件	分辨率 2.80 Å
2BPY HIV-1 protease-inhibitor complex 提交 1998-01-22	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	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 未提供已读取条件	分辨率 1.90 Å
2BPZ HIV-1 protease-inhibitor complex 提交 1998-01-22	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 69–167（99 aa）链 B 69–167（99 aa）	未记录	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 未提供已读取条件	分辨率 2.50 Å
2F80 HIV-1 Protease mutant D30N complexed with inhibitor TMC114 提交 2005-12-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）片段：PROTEASE (RETROPEPSIN) 链 B 500–598（99 aa）片段：PROTEASE (RETROPEPSIN)	突变：Q7K, D30N, L33I, L63I, C67A, C95A 突变：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结晶条件 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	分辨率 1.45 Å R-free 0.218
2F80 HIV-1 Protease mutant D30N complexed with inhibitor TMC114 提交 2005-12-01	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 500–598（99 aa）片段：PROTEASE (RETROPEPSIN) 链 B 500–598（99 aa）片段：PROTEASE (RETROPEPSIN)	突变：Q7K, D30N, L33I, L63I, C67A, C95A 突变：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结晶条件 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	分辨率 1.45 Å R-free 0.218
2F81 HIV-1 Protease mutant L90M complexed with inhibitor TMC114 提交 2005-12-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）片段：PROTEASE (RETROPEPSIN) 链 B 500–598（99 aa）片段：PROTEASE (RETROPEPSIN)	突变：Q7K, L33I, L63I, C67A, L90M, C95A 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；NaoAc buffer (pH = 4.2), and 5% NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.25 Å R-free 0.189
2F8G HIV-1 protease mutant I50V complexed with inhibitor TMC114 提交 2005-12-02	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）片段：PROTEASE (RETROPEPSIN) 链 B 500–598（99 aa）片段：PROTEASE (RETROPEPSIN)	突变：Q7K, L33I, I50V, L63I, C67A, C95A 突变：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结晶条件 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	分辨率 1.22 Å R-free 0.188
2NMY Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir 提交 2006-10-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）链 B 500–598（99 aa）	突变：Q506K,L532I,L562I,C566A,V581A,C594A 突变：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结晶条件 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	分辨率 1.10 Å R-free 0.181
2NMZ Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir 提交 2006-10-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）链 B 500–598（99 aa）	突变：Q506K,L532I,L562I,C566A,V581A,C594A 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；AMMONIUM SULFATE 40%, CITRATE PHOSPHATE BUFFER PH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 0.97 Å R-free 0.144
2NNK Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir 提交 2006-10-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）链 B 500–598（99 aa）	突变：Q506K,L532I,L562I,C566A,I583V,C594A 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；NACL 1.6M, SODIUM ACETATE BUFFER, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.25 Å R-free 0.187
2NNP Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir 提交 2006-10-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 500–598（99 aa）链 B 500–598（99 aa）	突变：Q506K,L532I,L562I,C566A,I583V,C594A 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；AMMONIUM SULFATE 26%, CITRATE PHOSPHATE BUFFER, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.20 Å R-free 0.199
2Z54 The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir 提交 2007-06-28	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）片段：UNP residues 501-599 链 B 501–599（99 aa）片段：UNP residues 501-599	突变：I47A 突变：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 未提供已读取条件	分辨率 2.31 Å R-free 0.254
3B7V HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate NLLTQI 提交 2007-10-31	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 501–599（99 aa）片段：UNP residues 501-599 链 B 501–599（99 aa）片段：UNP residues 501-599	突变：K507Q, I533L, I563L, A567C, A595C 突变：K507Q, I533L, I563L, A567C, A595C	NA SODIUM ION × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.46 Å R-free 0.212
3B80 HIV-1 protease mutant I54V complexed with gem-diol-amine intermediate NLLTQI 提交 2007-10-31	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 501–599（99 aa）片段：UNP residues 501-599 链 B 501–599（99 aa）片段：UNP residues 501-599	突变：Q507K, L533I, I554V, L563I, C567A, C595A 突变：Q507K, L533I, I554V, L563I, C567A, C595A	NA SODIUM ION × 1 CL CHLORIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.50 Å R-free 0.219
3CYW Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir 提交 2008-04-27	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：G48V 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.8；295 K；CITRATE/PHOSPHATE BUFFER, KCl, 1.3M, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.40 Å R-free 0.234
3CYX Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira 提交 2008-04-27	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：I50V 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；PHOSPHATE BUFFEr, 30-35% SATURATED AMMONIUM SULPHATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.20 Å R-free 0.192
3D1X Crystal structure of HIV-1 mutant I54M and inhibitor saquinavir 提交 2008-05-06	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：I54M 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；SODIUM ACETATE BUFFER, 10-15% NaCl, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.05 Å R-free 0.147
3D1Y Crystal structure of HIV-1 mutant I54V and inhibitor SAQUINA 提交 2008-05-06	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：I54V 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.4；295 K；SODIUM ACETATE BUFFER, 1M NaCl, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.05 Å R-free 0.174
3D1Z Crystal structure of HIV-1 mutant I54M and inhibitor DARUNAVIR 提交 2008-05-07	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	突变：I54M 突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；SODIUM ACETATE BUFFER, 20-25% NaCl, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.30 Å R-free 0.174
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 提交 2017-09-21	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate, pH 5.0-5.5 300-500mM NaCl	分辨率 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 提交 2017-09-21	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5 300-500 mM NaCl	分辨率 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 提交 2017-09-21	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5 300-500 mM NaCl	分辨率 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 提交 2017-09-21	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5 300-500 mM NaCl	分辨率 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 提交 2017-09-21	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5 300-500 mM NaCl	分辨率 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 提交 2017-09-21	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 501–599（99 aa）链 B 501–599（99 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；100 mM sodium acetate pH 5.0-5.5 300-500 mM NaCl	分辨率 1.62 Å R-free 0.199

共 61 个其他 PDB 条目、63 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	POL_HV1B5
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–99； UniProt 501–599 作者链 B； PDB构建体 1–99； UniProt 501–599

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	3d20
沉积日期 deposition_date	2008-05-07
结构标题 title	Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA
关键词 keywords	;DRUG RESISTANCE; HIV-1, I54V, FLAP MUTANT, AIDS, Aspartyl protease, Capsid maturation, Capsid protein, DNA integration, DNA recombination, DNA-directed DNA polymerase, Endonuclease, Hydrolase, Lipoprotein, Magnesium, Membrane, Metal-binding, Multifunctional enzyme, Myristate, Nuclease, Nucleotidyltransferase, Nucleus, Phosphoprotein, Protease, RNA-binding, RNA-directed DNA polymerase, Transferase, Viral nucleoprotein, Virion, Zinc-finger ;; HYDROLASE
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	17.94 Å
回转半径 Rg (电子) rg_electron	17.16 Å
零角强度 I(0) i0	15676800.00
分子量 molecular_weight	20409.0 kDa
排除体积 excluded_volume	19981 Å³
包络体积 envelope_volume	31711 Å³
水化壳体积 shell_volume	15793 Å³
包络直径 envelope_diameter	62.4 Å
壳层 Rg shell_rg	22.97 Å
包络 Rg envelope_rg	17.53 Å
形状 Rg shape_rg	17.14 Å
总 Rg total_rg	17.91 Å
总原子数 total_atoms	1551
残基数 n_residues	198
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	61.0 Å
Rg (实空间) rg_real	17.93 Å
Rg 误差 (实空间) rg_real_error	0.40 Å
I(0) (实空间) i0_real	1.5680e+07
I(0) 误差 (实空间) i0_real_error	1.9240e+05
Rg (倒空间) rg_reciprocal	17.93 Å
I(0) (倒空间) i0_reciprocal	15680000.0000
解质量估计 total_estimate	0.8680
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	20.6 Å
偏度 Skewness skewness	0.383
峰度 Kurtosis kurtosis	-0.230
角度范围 angular_range	— – 0.4450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	6403000.0000
实空间数据点数 n_real_points	75
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.775; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.971

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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (5)

实体 1 Entity 1 polymer

描述 description	HIV-1 Protease
分子量 formula_weight	10726.6 kDa
EC 编号 ec_number	3.4.23.16
突变 mutation	Q7K, L33I, L63I, C67A, C95A, I54V
来源方法 src_method	man
拷贝数 entity_count	2

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	1910

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFVKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

来源 Source

来源生物 organism	Human immunodeficiency virus type 1
通用名 common_name	HIV-1
NCBI 分类编号 ncbi_taxonomy_id	11682
宿主生物 host_organism	ESCHERICHIA COLI

实体 2 Entity 2 non-polymer

描述 description	SODIUM ION
分子量 formula_weight	23.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 3 Entity 3 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 4 Entity 4 non-polymer

描述 description	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
分子量 formula_weight	547.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 5 Entity 5 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	212

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7. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d3d20a_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.50 — Acid proteases
超家族 Superfamily superfamily	b.50.1 — Acid proteases
家族 Family family	b.50.1.1 — Retroviral protease (retropepsin)

结构域编号 domain_id	d3d20b_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.50 — Acid proteases
超家族 Superfamily superfamily	b.50.1 — Acid proteases
家族 Family family	b.50.1.1 — Retroviral protease (retropepsin)

CATH v4.4 (2 domains)

结构域编号 domain_id	3d20A00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

结构域编号 domain_id	3d20B00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	70 — Cathepsin D, subunit A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Acid Proteases

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8. 引用文献 (3)

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晶胞边长 a length_a	58.840 Å
晶胞边长 b length_b	86.110 Å
晶胞边长 c length_c	46.190 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	P 21 21 2
空间群编号 int_tables_number	18
晶系 crystal_system	—

分辨率 resolution	1.050 Å
最低分辨率 resolution_low	10.000 Å
R 因子 r_factor	—
R_work r_work	0.1500
R_free r_free	0.1800

fit	/app/data/saxs_computation/d2/3d20/3d20.fit
pddf	/app/data/pr_computation/d2/3d20/3d20.pr.out
profile	/app/data/saxs_computation/d2/3d20/3d20.dat