4cf9

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

Method: X-RAY DIFFRACTION D_max: 60.7 Å Quality: GOOD

▼

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

INTEGRASE

HUMAN IMMUNODEFICIENCY VIRUS 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 50–212 链 B； UniProt 50–212	片段：CATALYTIC DOMAIN, RESIDUES 50-212 突变：YES	SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 1 5EY (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 EE2 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件：pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.10 Å R-free 0.199

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 4CF9	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
1BIZ HIV-1 INTEGRASE CORE DOMAIN 提交 1998-06-21	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 A 762–927（166 aa）片段：CORE DOMAIN, RESIDUES 54 - 212 链 B 762–927（166 aa）片段：CORE DOMAIN, RESIDUES 54 - 212	突变：C56S, F185K 突变：C56S, F185K	CAC CACODYLATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 7；PROTEIN WAS CRYSTALLIZED FROM 30% PEG 4000, 100 MM HEPES, PH 7.0, 5 MM DTT	分辨率 1.95 Å R-free 0.253
1HYV HIV INTEGRASE CORE DOMAIN COMPLEXED WITH TETRAPHENYL ARSONIUM 提交 2001-01-22	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 50–212（163 aa）片段：CATALYTIC CORE DOMAIN (RESIDUES 50-212)	突变：F185K 非标准单体：是（mmCIF未提供具体位点）	SO4 SULFATE ION × 2 CL CHLORIDE ION × 2 TTA TETRAPHENYL-ARSONIUM × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG8000, NH4SO4, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.70 Å R-free 0.263
1HYZ HIV INTEGRASE CORE DOMAIN COMPLEXED WITH A DERIVATIVE OF TETRAPHENYL ARSONIUM. 提交 2001-01-22	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 50–212（163 aa）片段：CATALYTIC CORE DOMAIN (RESIDUES 50-212)	突变：F185K 非标准单体：是（mmCIF未提供具体位点）	SO4 SULFATE ION × 2 CL CHLORIDE ION × 2 TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG8000, NH4SO4, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.30 Å R-free 0.291
1QS4 Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone 提交 1999-06-25	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 771–924（154 aa）片段：Catalytic core domain 链 B 771–924（154 aa）片段：Catalytic core domain	突变：F185K, W131E 突变：F185K, W131E	MG MAGNESIUM ION × 2 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；30% PEG 4000, 100 MM HEPES, 5 MM MGCL2, 5 MM DTT, 1% GLYCEROL, pH 7.00	分辨率 2.10 Å R-free 0.255
1QS4 Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone 提交 1999-06-25	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 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 771–924（154 aa）片段：Catalytic core domain	突变：F185K, W131E	MG MAGNESIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 7；30% PEG 4000, 100 MM HEPES, 5 MM MGCL2, 5 MM DTT, 1% GLYCEROL, pH 7.00	分辨率 2.10 Å R-free 0.255
3LPT HIV integrase 提交 2010-02-05	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 50–212（163 aa）片段：HIV integrase core domain	突变：F185K 非标准单体：是（mmCIF未提供具体位点）	723 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid × 2 PEG DI(HYDROXYETHYL)ETHER × 8 P03 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol × 2 SO4 SULFATE ION × 6 CA CALCIUM ION × 2 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；10% (w/v) PEG 8000, 0.1M Na cacodylate pH 6.5, 0.1M (NH4)2SO4, 5mM DTT, VAPOR DIFFUSION, temperature 277K	分辨率 2.00 Å R-free 0.272
3LPU HIV integrase 提交 2010-02-06	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 50–212（163 aa）片段：HIV integrase core domain	突变：F185K 非标准单体：是（mmCIF未提供具体位点）	976 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid × 2 P03 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol × 2 PEG DI(HYDROXYETHYL)ETHER × 4 SO4 SULFATE ION × 6 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% (w/v) PEG 8000, 0.1M Na cacodylate pH 6.5, 0.1M (NH4)2SO4, 5mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.95 Å R-free 0.221
3NF6 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design 提交 2010-06-09	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 50–212（163 aa）片段：catalytic domain, residues 50-212 链 B 50–212（163 aa）片段：catalytic domain, residues 50-212	突变：F185H, C56S, F139D 突变：F185H, C56S, F139D	SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 4 CL CHLORIDE ION × 2 ACY ACETIC ACID × 2 IMV 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.90 Å R-free 0.208
3NF7 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design 提交 2010-06-09	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 50–212（163 aa）片段：catalytic domain, UNP residues 50-212 链 B 50–212（163 aa）片段：catalytic domain, UNP residues 50-212	突变：F185H, C56S, F139D 突变：F185H, C56S, F139D	SO4 SULFATE ION × 10 ACY ACETIC ACID × 7 EDO 1,2-ETHANEDIOL × 2 CIW 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.80 Å R-free 0.207
3NF8 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design 提交 2010-06-09	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 50–212（163 aa）片段：catalytic domain, residues 50-212 链 B 50–212（163 aa）片段：catalytic domain, residues 50-212	突变：F185H, C56S, F139D 突变：F185H, C56S, F139D	SO4 SULFATE ION × 6 CDQ 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 6 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.90 Å R-free 0.198
3NF9 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design 提交 2010-06-10	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 50–212（163 aa）片段：catalytic domain, residues 50-212 链 B 50–212（163 aa）片段：catalytic domain, residues 50-212	突变：F185H, C56S, F139D 突变：F185H, C56S, F139D	SO4 SULFATE ION × 11 CD9 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 2 EDO 1,2-ETHANEDIOL × 2 ACY ACETIC ACID × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.95 Å R-free 0.208
3NFA Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design 提交 2010-06-10	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 50–212（163 aa）片段：catalytic domain, residues 50-212 链 B 50–212（163 aa）片段：catalytic domain, residues 50-212	突变：F185H, C56S, F139D 突变：F185H, C56S, F139D	SO4 SULFATE ION × 8 CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 4 ACY ACETIC ACID × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.95 Å R-free 0.204
3ZCM Small molecule inhibitors of the LEDGF site of HIV integrase identified by fragment screening and structure based design. 提交 2012-11-21	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 GOL GLYCEROL × 2 PX3 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.204
3ZSO Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design 提交 2011-06-30	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACY ACETIC ACID × 4 NA SODIUM ION × 2 O2N 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；1.7 M AMMONIUM SULFATE, 0.1 M SODIUM ACETATE PH 5.3, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K	分辨率 1.75 Å R-free 0.209
3ZSQ Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-06-30	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACY ACETIC ACID × 3 O4N 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.200
3ZSR Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-06-30	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40MM TRIS PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5	分辨率 1.70 Å R-free 0.193
3ZSV Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 ZSV (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.198
3ZSW Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	THR THREONINE × 2 SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 ACY ACETIC ACID × 1 GOL GLYCEROL × 2 ZSW (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.206
3ZSX Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 N44 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate × 2 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.228
3ZSY Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 2 OM3 (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.20 Å R-free 0.222
3ZSZ Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 5 OM2 (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.00 Å R-free 0.222
3ZT0 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ZT0 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.240
3ZT1 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 7 EDO 1,2-ETHANEDIOL × 3 OM1 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 4 0MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.199
3ZT2 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 4 ZT2 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40MM TRIS PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5	分辨率 1.70 Å R-free 0.216
3ZT3 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACY ACETIC ACID × 7 EDO 1,2-ETHANEDIOL × 1 ZT4 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40MM TRIS PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5	分辨率 1.95 Å R-free 0.216
3ZT4 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design 提交 2011-07-01	构建体不同配体/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 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212 链 B 56–212（157 aa）片段：CORE CATALYTIC DOMAIN, RESIDUES 56-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 1 ZT2 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.20 Å R-free 0.229
4CE9 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 GOL GLYCEROL × 2 O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.10 Å R-free 0.213
4CEA Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 ACY ACETIC ACID × 1 GOL GLYCEROL × 2 ZSW (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.206
4CEB Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 ZSV (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.198
4CEC Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 2SS (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.195
4CED Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 9NS (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.194
4CEE Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-512 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-512	突变：YES 突变：YES	SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 B0T (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.201
4CEF Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-512 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-512	突变：YES 突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 D0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.200
4CEO Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 1 ACT ACETATE ION × 2 G0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.90 Å R-free 0.195
4CEQ Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 1 CL CHLORIDE ION × 2 QCH (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.198
4CER Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 VL4 (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.201
4CES Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-11	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 NFW (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.85 Å R-free 0.197
4CEZ Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-13	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.193
4CF0 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-13	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 O5U (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.85 Å R-free 0.225
4CF1 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-13	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACT ACETATE ION × 3 IY7 (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.209
4CF2 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-13	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 3GM (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.227
4CF8 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-14	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACY ACETIC ACID × 5 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 2 V7H (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.65 Å R-free 0.196
4CFA Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-14	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 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 WOP 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5	分辨率 2.05 Å R-free 0.215
4CFB Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-14	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 5 OM3 (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.219
4CFC Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-14	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 7NV 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.90 Å R-free 0.220
4CFD Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-14	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 S8Y 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.15 Å R-free 0.237
4CGD Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-22	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 8P3 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.00 Å R-free 0.232
4CGF Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-23	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 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 ACT ACETATE ION × 8 EDO 1,2-ETHANEDIOL × 3 UJ6 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5	分辨率 1.70 Å R-free 0.230
4CGG Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-25	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 2 K5Q (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.199
4CGH Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-25	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 7 ACY ACETIC ACID × 2 LOZ 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.76 Å R-free 0.203
4CGI Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-25	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 2 NZL 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.07 Å R-free 0.211
4CGJ Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-25	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACT ACETATE ION × 2 NZL 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.15 Å R-free 0.200
4CHN Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-04	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 5 ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 2 ONZ 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.00 Å R-free 0.194
4CHO Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-04	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 3 EDO 1,2-ETHANEDIOL × 7 GOL GLYCEROL × 2 U2Z [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.198
4CHP Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-04	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 4 IMV 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.90 Å R-free 0.198
4CHQ Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-04	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 3 ACT ACETATE ION × 2 CWU 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.203
4CHY Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-04	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACY ACETIC ACID × 4 EDO 1,2-ETHANEDIOL × 1 C5Q 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.227
4CHZ Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-05	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 3 EDO 1,2-ETHANEDIOL × 5 H75 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one × 1 LYS LYSINE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.195
4CIF Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-07	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACT ACETATE ION × 2 CL CHLORIDE ION × 3 JDX 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.191
4CIG Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-07	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACT ACETATE ION × 8 X0P 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.188
4CJ3 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-19	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 E4F 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.212
4CJ4 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-19	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 S3G 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.215
4CJ5 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-19	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 4VW 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.201
4CJE Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-19	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 Q31 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid × 2 CL CHLORIDE ION × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.90 Å R-free 0.195
4CJF Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-20	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 2 ACT ACETATE ION × 5 RVN 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid × 2 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.90 Å R-free 0.210
4CJK Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-21	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 H39 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.193
4CJL Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-21	构建体不同突变/修饰不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES	SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 ACT ACETATE ION × 2 9PA 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.77 Å R-free 0.229
4CJP Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-22	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 7 CL CHLORIDE ION × 2 4D2 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 2.00 Å R-free 0.195
4CJQ Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-22	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 7 ACT ACETATE ION × 3 VXO 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.201
4CJR Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-22	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 9 CL CHLORIDE ION × 1 FYM 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.195
4CJS Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-23	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 L0Y 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.80 Å R-free 0.190
4CJT Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-23	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 GOL GLYCEROL × 2 ACT ACETATE ION × 2 HLR 1,2-benzoxazol-3-amine × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.71 Å R-free 0.194
4CJU Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-23	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 5 JNS 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.199
4CJV Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-23	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 4 GOL GLYCEROL × 2 IV2 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine × 2 ACT ACETATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.208
4CJW Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-23	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 ACT ACETATE ION × 4 CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.95 Å R-free 0.197
4CK1 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-23	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 3 CL CHLORIDE ION × 2 OM1 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.75 Å R-free 0.185
4CK2 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-24	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 6 ACT ACETATE ION × 4 NVU 2-(1,2-benzoxazol-3-yl)ethanoic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.85 Å R-free 0.211
4CK3 Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-12-24	配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212 链 B 50–212（163 aa）片段：CATALYTIC DOMAIN, RESIDUES 50-212	突变：YES 突变：YES	SO4 SULFATE ION × 7 ACT ACETATE ION × 4 K1T 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.79 Å R-free 0.212
4OVL Interrogating HIV integrase for compounds that bind- a SAMPL challenge 提交 2013-11-21	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 A 50–212（163 aa）链 B 50–212（163 aa）	突变：C56S, F139D, F185H 突变：C56S, F139D, F185H	SO4 SULFATE ION × 6 ACY ACETIC ACID × 7 1TD 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid × 2 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 mM TRIS PH 8.0, 250 mM NACL, 30 mM MGCL2, 5 mM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 mM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.	分辨率 1.70 Å R-free 0.215
4Y1C Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain 提交 2015-02-07	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 50–212（163 aa）片段：residues 50-212 链 B 50–212（163 aa）片段：residues 50-212	突变：C56S, W131D, F139D, F185H 突变：C56S, W131D, F139D, F185H	CD CADMIUM ION × 4 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；1.8M AMMONIUM SULFATE, 0.15M SODIUM REMARK 280 CITRATE, 5MM CADMIUM CHLORIDE, PH 4.6	分辨率 2.30 Å R-free 0.295
5KGW HIV1 catalytic core domain in complex with inhibitor: (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid 提交 2016-06-13	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 50–212（163 aa）	非标准单体：是（mmCIF未提供具体位点）	SO4 SULFATE ION × 6 7SK (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；8%PEG 8K .1M Ammonium Sulfate .1M Na-cacodylate pH 6.5 5mM DTT	分辨率 2.34 Å R-free 0.241
5KGX HIV1 catalytic core domain in complex with an inhibitor (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid 提交 2016-06-13	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 50–212（163 aa）	非标准单体：是（mmCIF未提供具体位点）	7SK (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；8%PEG 8K .1M Ammonium Sulfate .1M Na-cacodylate 5mM DTT	分辨率 2.67 Å R-free 0.244
5KRS HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid 提交 2016-07-07	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 57–207（151 aa）	突变：F185K 非标准单体：是（mmCIF未提供具体位点）	DMS DIMETHYL SULFOXIDE × 1 6XI 3-pyrrol-1-ylthiophene-2-carboxylic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；1 mM manganese chloride, 100 mM MES pH 6.7, 10% (w/v) PEG 8000, and 5 mM DTT	分辨率 1.70 Å R-free 0.186
5KRT HIV-1 Integrase Catalytic Core Domain (CCD) in Complex with a Fragment-Derived Allosteric Inhibitor 提交 2016-07-07	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 57–207（151 aa）片段：unp residues 57-207	突变：F185K 非标准单体：是（mmCIF未提供具体位点）	6W6 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；1 mM manganese chloride, 100 mM MES pH 6.7, 10% (w/v) PEG 8000, and 5 mM DTT	分辨率 1.65 Å R-free 0.195
6L0C Crystal structure of HIV-1 Integrase catalytic core domain (A128T/K173Q/F185K) 提交 2019-09-26	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 50–212（163 aa）	突变：A128T, K173Q, F185K	SO4 SULFATE ION × 8 ARS ARSENIC × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；289 K；sodium cacodylate, ammonium sulfate	分辨率 2.10 Å R-free 0.240
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium 提交 2019-07-18	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 信息不足同源多聚体；蛋白 × 8 PDB 声明：dodecameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	CA CALCIUM ION × 4 ZN ZINC ION × 4	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.90 Å R-free 0.536
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium 提交 2019-07-18	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 2 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	CA CALCIUM ION × 2 ZN ZINC ION × 2	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.90 Å R-free 0.536
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium 提交 2019-07-18	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 3 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	CA CALCIUM ION × 2 ZN ZINC ION × 2	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.90 Å R-free 0.536
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) 提交 2019-07-18	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 信息不足同源多聚体；蛋白 × 8 PDB 声明：dodecameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 4 ZN ZINC ION × 4 KLQ Bictegravir × 2	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.90 Å R-free 0.534
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) 提交 2019-07-18	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 2 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 KLQ Bictegravir × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.90 Å R-free 0.534
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) 提交 2019-07-18	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 3 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 KLQ Bictegravir × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.90 Å R-free 0.534
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) 提交 2019-07-18	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 信息不足同源多聚体；蛋白 × 8 PDB 声明：dodecameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 4 ZN ZINC ION × 4 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide × 2	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.80 Å R-free 0.516
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) 提交 2019-07-18	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 2 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.80 Å R-free 0.516
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) 提交 2019-07-18	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 3 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.80 Å R-free 0.516
6PUZ Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f) 提交 2019-07-18	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 信息不足同源多聚体；蛋白 × 8 PDB 声明：dodecameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 4 ZN ZINC ION × 4 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 2	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.80 Å R-free 0.535
6PUZ Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f) 提交 2019-07-18	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 2 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.80 Å R-free 0.535
6PUZ Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f) 提交 2019-07-18	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 3 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.80 Å R-free 0.535
6U8Q CryoEM structure of HIV-1 cleaved synaptic complex (CSC) intasome 提交 2019-09-05	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–DNA 同源多聚体；蛋白 × 12 PDB 声明：hexadecameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）链 I 1–288（288 aa）链 J 1–288（288 aa）链 K 1–288（288 aa）链 L 1–288（288 aa）链 M 1–288（288 aa）链 N 1–288（288 aa）链 O 1–288（288 aa）链 P 1–288（288 aa）	未记录	MG MAGNESIUM ION × 4 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 4.67 Å
6UM8 HIV Integrase in complex with Compound-14 提交 2019-10-09	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 57–212（156 aa）链 B 57–212（156 aa）	未记录	1PE PENTAETHYLENE GLYCOL × 4 PEG DI(HYDROXYETHYL)ETHER × 2 QCG (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid × 2 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；2.0 M ammonium sulfate and 100 mM citric acid pH 3.5	分辨率 2.33 Å R-free 0.220
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) 提交 2019-11-25	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 信息不足同源多聚体；蛋白 × 8 PDB 声明：dodecameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 4 ZN ZINC ION × 4 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 2	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 3.40 Å R-free 0.555
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) 提交 2019-11-25	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 2 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 3.40 Å R-free 0.555
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) 提交 2019-11-25	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 3 信息不足同源多聚体；蛋白 × 4 PDB 声明：hexameric	链 A 1–288（288 aa）链 B 1–288（288 aa）链 C 1–288（288 aa）链 D 1–288（288 aa）	未记录	MG MAGNESIUM ION × 2 ZN ZINC ION × 2 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 1	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 6.2 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 3.40 Å R-free 0.555
6VQS HIV Integrase Core domain (IN) in complex with [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid 提交 2020-02-05	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 50–212（163 aa）片段：core domain (UNP residues 50-212)	未记录	SO4 SULFATE ION × 6 IOD IODIDE ION × 8 R7J [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；294 K；2.2 M ammonium sulfate, 100 mM potassium iodide	分辨率 2.38 Å R-free 0.269
7L1P HIV Integrase Core domain (IN) in complex with dimer-spanning ligand 提交 2020-12-15	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 50–212（163 aa）片段：UNP residues 50-212 链 B 50–212（163 aa）片段：UNP residues 50-212	非标准单体：是（mmCIF未提供具体位点）非标准单体：是（mmCIF未提供具体位点）	R2A (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid × 1 IOD IODIDE ION × 6 SO4 SULFATE ION × 7	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；294 K；2.2 M ammonium sulfate, 100 mM potassium iodide	分辨率 1.85 Å R-free 0.284
7L23 HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid 提交 2020-12-16	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 57–206（150 aa）片段：UNP residues 57-206	未记录	SO4 SULFATE ION × 4 IOD IODIDE ION × 10 XFS 3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；294 K；2.2 M ammonium sulfate, 100 mM potassium iodide	分辨率 2.26 Å R-free 0.280
7LQP Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening 提交 2021-02-15	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 57–212（156 aa）片段：core domain (UNP residues 57-212) 链 B 57–212（156 aa）片段：core domain (UNP residues 57-212)	非标准单体：是（mmCIF未提供具体位点）非标准单体：是（mmCIF未提供具体位点）	IOD IODIDE ION × 6 SO4 SULFATE ION × 12 YAV 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；2.2 M ammonium sulfate, 100 mM sodium iodide	分辨率 2.07 Å R-free 0.239
7RQ0 HIV Integrase CORE domain in complex with 2-{2-[2-(3-{[4-(2-{[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid 提交 2021-08-05	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 50–212（163 aa）片段：CORE domain (UNP residues 50-212) 链 B 50–212（163 aa）片段：CORE domain (UNP residues 50-212)	未记录	SO4 SULFATE ION × 6 IOD IODIDE ION × 5 6I2 {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；2.2 M ammonium sulfate, pH 7.0, 100 mM potassium iodide	分辨率 1.95 Å R-free 0.270
7SIA HIV Integrase core domain in complex with inhibitor 2-[2-(2-{3-[(4-{2-[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)formamido]ethyl}piperazin-1-yl)methyl]phenyl}ethynyl)-5-methyl-1-benzofuran-3-yl]acetic acid 提交 2021-10-12	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 50–212（163 aa）片段：core domain (UNP residues 50-212) 链 B 50–212（163 aa）片段：core domain (UNP residues 50-212)	未记录	9I4 (2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid × 1 IOD IODIDE ION × 4 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；2.2 M ammonium sulfate, 100 mM potassium iodide	分辨率 1.85 Å R-free 0.264
7T9H HIV Integrase in complex with Compound-15 提交 2021-12-19	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 47–212（166 aa）链 B 47–212（166 aa）	未记录	MG MAGNESIUM ION × 2 GE7 (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；4.6%(w/v) PEG 3350, 261 mM ammonium acetate, 0.81% glycerol(v/v), 91 mM magnesium chloride and 100 mM MES pH 6.0	分辨率 2.53 Å R-free 0.273
7T9O HIV Integrase in complex with Compound-25 提交 2021-12-19	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 47–209（163 aa）	未记录	SO4 SULFATE ION × 6 GEI (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；4.6%(w/v) PEG 3350, 261 mM ammonium acetate, 0.81% glycerol(v/v), 91 mM magnesium chloride and 100 mM MES pH 6.0	分辨率 1.95 Å R-free 0.219
7U2U CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID 提交 2022-02-24	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 50–209（160 aa）	未记录	KZD (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid × 2 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.2-0.18M Ammonium Sulfate, 100mM Na acetate pH 4.6-5.0	分辨率 1.84 Å R-free 0.211
7UOQ CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID 提交 2022-04-13	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 50–209（160 aa）	突变：C56S, F139D, F185H	O20 (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid × 2 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；0.2-0.18M Ammonium Sulfate, 100mM Na acetate	分辨率 1.89 Å R-free 0.224
8D3S HIV-1 Integrase Catalytic Core Domain F185H Mutant Complexed with BKC-110 提交 2022-06-01	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 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 50–212（163 aa）	突变：F185H	QD6 (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1 M ammonium sulfate, 0.1 M sodium cacodylate trihydrate, pH 6.5, 10% PEG8000, 5 mM DTT	分辨率 1.84 Å R-free 0.274
8S9Q HIV-1 Integrase Catalytic Core Domain (CCD) F185H Mutant Complexed with STP03-0404 提交 2023-03-29	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 50–212（163 aa）	未记录	WBV (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1 M (NH4)2SO4, 0.1 M sodium cacodylate (pH = 6.5), 10% PEG 8000, 5 mM DTT	分辨率 2.26 Å R-free 0.293

共 103 个其他 PDB 条目、114 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	Q76353_9HIV1
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 21–183； UniProt 50–212 作者链 B； PDB构建体 21–183； UniProt 50–212

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

▼

2. 结构基本信息 2. Structure Basics

条目编号 entry_id	4cf9
沉积日期 deposition_date	2013-11-14
结构标题 title	Interrogating HIV integrase for compounds that bind- a SAMPL challenge
关键词 keywords	TRANSFERASE, STRUCTURE BASED DRUG DESIGN; TRANSFERASE
实验方法 method	X-RAY DIFFRACTION

▼

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

回转半径 Rg (Guinier) rg_guinier	19.57 Å
回转半径 Rg (电子) rg_electron	18.28 Å
零角强度 I(0) i0	20816100.00
分子量 molecular_weight	34500.0 kDa
排除体积 excluded_volume	43035 Å³
包络体积 envelope_volume	48212 Å³
水化壳体积 shell_volume	21284 Å³
包络直径 envelope_diameter	61.9 Å
壳层 Rg shell_rg	25.34 Å
包络 Rg envelope_rg	18.59 Å
形状 Rg shape_rg	18.26 Å
总 Rg total_rg	19.30 Å
总原子数 total_atoms	2424
残基数 n_residues	300
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

▼

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

最大尺寸 Dmax dmax	60.7 Å
Rg (实空间) rg_real	19.39 Å
Rg 误差 (实空间) rg_real_error	0.28 Å
I(0) (实空间) i0_real	2.0820e+07
I(0) 误差 (实空间) i0_real_error	2.4240e+05
Rg (倒空间) rg_reciprocal	19.42 Å
I(0) (倒空间) i0_reciprocal	20820000.0000
解质量估计 total_estimate	0.8858
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	25.6 Å
偏度 Skewness skewness	0.068
峰度 Kurtosis kurtosis	-0.433
角度范围 angular_range	— – 0.4050 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	6010000.0000
实空间数据点数 n_real_points	72
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.864; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.937

▶

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

▶

6. 实体与聚合物信息 Entities & Polymers (7)

实体 1 Entity 1 polymer

描述 description	INTEGRASE
分子量 formula_weight	20044.7 kDa
EC 编号 ec_number	2.7.7.7
突变 mutation	YES
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	2641

MGSSHHHHHHSSGLVPRGSHMHGQVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATDIQTKE

来源 Source

来源生物 organism	HUMAN IMMUNODEFICIENCY VIRUS 1
NCBI 分类编号 ncbi_taxonomy_id	11676
宿主生物 host_organism	ESCHERICHIA COLI

实体 2 Entity 2 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

实体 3 Entity 3 non-polymer

描述 description	1,2-ETHANEDIOL
分子量 formula_weight	62.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 4 Entity 4 non-polymer

描述 description	;(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ;
分子量 formula_weight	396.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 5 Entity 5 non-polymer

描述 description	;(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ;
分子量 formula_weight	396.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 6 Entity 6 non-polymer

描述 description	ACETATE ION
分子量 formula_weight	59.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 7 Entity 7 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	66

▼

7. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d4cf9a_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.55 — Ribonuclease H-like motif
超家族 Superfamily superfamily	c.55.3 — Ribonuclease H-like
家族 Family family	c.55.3.2 — Retroviral integrase, catalytic domain

结构域编号 domain_id	d4cf9b_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.55 — Ribonuclease H-like motif
超家族 Superfamily superfamily	c.55.3 — Ribonuclease H-like
家族 Family family	c.55.3.2 — Retroviral integrase, catalytic domain

CATH v4.4 (2 domains)

结构域编号 domain_id	4cf9A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	420 — Nucleotidyltransferase; domain 5
同源超家族 H-superfamily homologous superfamily	10 — Ribonuclease H-like superfamily/Ribonuclease H

结构域编号 domain_id	4cf9B00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	420 — Nucleotidyltransferase; domain 5
同源超家族 H-superfamily homologous superfamily	10 — Ribonuclease H-like superfamily/Ribonuclease H

▶

8. 引用文献 (1)

▶

晶胞边长 a length_a	69.869 Å
晶胞边长 b length_b	69.869 Å
晶胞边长 c length_c	65.382 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	120.00 °
晶胞分子数 Z z_pdb	6

空间群 space_group	P 31
空间群编号 int_tables_number	144
晶系 crystal_system	—

分辨率 resolution	2.100 Å
最低分辨率 resolution_low	44.410 Å
R 因子 r_factor	0.1797
R_work r_work	0.1787
R_free r_free	0.1994

fit	/app/data/saxs_computation/cf/4cf9/4cf9.fit
pddf	/app/data/pr_computation/cf/4cf9/4cf9.pr.out
profile	/app/data/saxs_computation/cf/4cf9/4cf9.dat