3rea

HIV-1 Nef protein in complex with engineered Hck-SH3 domain

Method: X-RAY DIFFRACTION D_max: 75.8 Å Quality: REASONABLE

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

Protein Nef

HIV-1 M:B_ARV2/SF2

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	蛋白异源复合物异源复合物蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 A； UniProt 45–210	突变：I47M, T48A, C59S, C210A	Tyrosine-protein kinase HCK × 1 （P08631）	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Tris buffer, 5% ethylne glycol, 10% PEG 8000, 0.2 M MgCl2, 15 mM MnCl2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 2.00 Å R-free 0.205
2	蛋白异源复合物异源复合物蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 C； UniProt 45–210	突变：I47M, T48A, C59S, C210A	Tyrosine-protein kinase HCK × 1 （P08631）	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Tris buffer, 5% ethylne glycol, 10% PEG 8000, 0.2 M MgCl2, 15 mM MnCl2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 2.00 Å R-free 0.205

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 3REA	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
3RBB HIV-1 NEF protein in complex with engineered HCK SH3 domain 提交 2011-03-29	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 × 2 PDB 声明：dimeric	链 A 45–210（166 aa）	突变：I47M, T48A, C59S, C210A	EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, 8% ethylene glycol, 22% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.35 Å R-free 0.245
3RBB HIV-1 NEF protein in complex with engineered HCK SH3 domain 提交 2011-03-29	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 45–210（166 aa）	突变：I47M, T48A, C59S, C210A	EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, 8% ethylene glycol, 22% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.35 Å R-free 0.245
3REB HIV-1 Nef protein in complex with engineered Hck-SH3 domain 提交 2011-04-04	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 × 2 PDB 声明：dimeric	链 A 45–210（166 aa）	突变：I47M, T48A, C59S, C210A	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Hepes, 0.05 M sodium citrate, 15% isopropanol, 30% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 3.45 Å R-free 0.243
3REB HIV-1 Nef protein in complex with engineered Hck-SH3 domain 提交 2011-04-04	实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 45–210（166 aa）	突变：I47M, T48A, C59S, C210A	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Hepes, 0.05 M sodium citrate, 15% isopropanol, 30% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 3.45 Å R-free 0.243
4ORZ HIV-1 Nef protein in complex with single domain antibody sdAb19 and an engineered Hck SH3 domain 提交 2014-02-12	构建体不同聚集状态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 B 45–210（166 aa）片段：Nef protein, UNP residues 45-210	突变：I47M, T48A, C59S, C210A	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；About 0.1 micro L of protein solution at 10 mg/ml concentration was mixed with 0.1 micro L of reservoir solution from a 70 L reservoir in 96-well Hampton 3553 crystallization plates. Initial crystals of NefSF2 sdAb19 SH3B6 could be obtained in 0.2 M potassium formate and 20% polyethylene glycol (PEG) 3350. Crystal conditions were optimized to 0.2 M potassium formate, 17.5% polyethylene glycol (PEG) 3350 and 0.35 M ammonium chloride grown by hanging-drop vapor diffusion in Linbro crystallization plates. , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.236
4U5W Crystal Structure of HIV-1 Nef-SF2 Core Domain in Complex with the Src Family Kinase Hck SH3-SH2 Tandem Regulatory Domains 提交 2014-07-25	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 × 4 PDB 声明：tetrameric	链 A 62–209（148 aa）片段：UNP residues 62-209 链 C 62–209（148 aa）片段：UNP residues 62-209	未记录	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3 IOD IODIDE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277.15 K；0.09 M ADA, pH 6.5, 10.8% (v/v) 2-methyl-2,4-pentanediol, 100 mM NaI	分辨率 1.86 Å R-free 0.195
6B72 A novel HIV-1 Nef dimer interface induced by a single octyl-glucoside molecule 提交 2017-10-03	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 链 B 57–207（151 aa）片段：UNP residues 57-207	未记录	BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；18%-20% PEG5000 MME, 0.1 M Bis-Tris propane, pH 8.0, 5% glycerol	分辨率 3.20 Å R-free 0.251
6B72 A novel HIV-1 Nef dimer interface induced by a single octyl-glucoside molecule 提交 2017-10-03	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 × 2 PDB 声明：dimeric	链 C 57–207（151 aa）片段：UNP residues 57-207 链 E 57–207（151 aa）片段：UNP residues 57-207	未记录	BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；18%-20% PEG5000 MME, 0.1 M Bis-Tris propane, pH 8.0, 5% glycerol	分辨率 3.20 Å R-free 0.251
6B72 A novel HIV-1 Nef dimer interface induced by a single octyl-glucoside molecule 提交 2017-10-03	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 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 D 57–207（151 aa）片段：UNP residues 57-207 链 F 57–207（151 aa）片段：UNP residues 57-207	未记录	BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；18%-20% PEG5000 MME, 0.1 M Bis-Tris propane, pH 8.0, 5% glycerol	分辨率 3.20 Å R-free 0.251
7D7S HIV-1 SF2 Nef in complex with the Fyn SH3 R96I mutant 提交 2020-10-05	构建体不同突变/修饰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 × 2 PDB 声明：dimeric	链 A 1–209（209 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000 X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000 X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000	分辨率 3.32 Å R-free 0.300
7D7S HIV-1 SF2 Nef in complex with the Fyn SH3 R96I mutant 提交 2020-10-05	构建体不同突变/修饰不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 1–209（209 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000 X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000 X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000	分辨率 3.32 Å R-free 0.300
8F2P Nef SF2 dimerization mutant bound to Hck SH3 提交 2022-11-08	构建体不同突变/修饰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 × 2 PDB 声明：dimeric	链 A 62–209（148 aa）片段：Nef SF2 core domain (UNP residues 62-209)	突变：L116D	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；0.1 M sodium chloride, 0.1 M sodium acetate, pH 4.6, 12% v/v MPD	分辨率 2.63 Å R-free 0.252

共 7 个其他 PDB 条目、12 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	NEF_HV1A2
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–166； UniProt 45–210 作者链 C； PDB构建体 1–166； UniProt 45–210

Tyrosine-protein kinase HCK

Homo sapiens

UniProt P08631

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	蛋白异源复合物异源复合物蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 B； UniProt 79–138	突变：E90V, A91S, I92W, H93S, H94P, E95D	Protein Nef × 1 （P03407）	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Tris buffer, 5% ethylne glycol, 10% PEG 8000, 0.2 M MgCl2, 15 mM MnCl2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 2.00 Å R-free 0.205
2	蛋白异源复合物异源复合物蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 D； UniProt 79–138	突变：E90V, A91S, I92W, H93S, H94P, E95D	Protein Nef × 1 （P03407）	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Tris buffer, 5% ethylne glycol, 10% PEG 8000, 0.2 M MgCl2, 15 mM MnCl2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 2.00 Å R-free 0.205

数据库中的同蛋白其他状态

其他 PDB	相对当前条目 3REA	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
1AD5 SRC FAMILY KINASE HCK-AMP-PNP COMPLEX 提交 1997-02-20	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 79–526（448 aa）片段：SH3-SH2-KINASE-REGULATORY TAIL	非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 vapor diffusion - hanging drop and seeding；pH 6.5；292 K；HANGING DROPS (1UL) OF 50MG/ML PROTEIN AND 10MM AMP-PNP WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 150 MM CALCIUM ACETATE, 100MM CACODYLATE (PH 6.5), 7% PEG 8000 AND 16% V/V ETHYLENE GLYCOL. THE MIXED DROPS WERE THEN SEEDED AND STORED AT 19 DEGREES C., vapor diffusion - hanging drop and seeding, temperature 292K	分辨率 2.60 Å R-free 0.307
1AD5 SRC FAMILY KINASE HCK-AMP-PNP COMPLEX 提交 1997-02-20	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 79–526（448 aa）片段：SH3-SH2-KINASE-REGULATORY TAIL	非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 vapor diffusion - hanging drop and seeding；pH 6.5；292 K；HANGING DROPS (1UL) OF 50MG/ML PROTEIN AND 10MM AMP-PNP WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 150 MM CALCIUM ACETATE, 100MM CACODYLATE (PH 6.5), 7% PEG 8000 AND 16% V/V ETHYLENE GLYCOL. THE MIXED DROPS WERE THEN SEEDED AND STORED AT 19 DEGREES C., vapor diffusion - hanging drop and seeding, temperature 292K	分辨率 2.60 Å R-free 0.307
1BU1 SRC FAMILY KINASE HCK SH3 DOMAIN 提交 1998-09-09	构建体不同突变/修饰不同聚集状态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 × 6 PDB 声明：hexameric	链 A 81–137（57 aa）片段：SH3 链 B 81–137（57 aa）片段：SH3 链 C 81–137（57 aa）片段：SH3 链 D 81–137（57 aa）片段：SH3 链 E 81–137（57 aa）片段：SH3 链 F 81–137（57 aa）片段：SH3	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9.3；294 K；HANGING DROPS (2UL) OF 4.3MG/ML PROTEIN WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 3.7 M SODIUM FORMATE, 2% PEG 3000, 100 MM BICINE (PH 9.3). THE MIXED DROPS WERE STORED AT 21 DEGREES, vapor diffusion - hanging drop, temperature 294K	分辨率 2.60 Å R-free 0.297
1QCF CRYSTAL STRUCTURE OF HCK IN COMPLEX WITH A SRC FAMILY-SELECTIVE TYROSINE KINASE INHIBITOR 提交 1999-05-04	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 81–526（446 aa）片段：SH3-SH2-KINASE-HIGH AFFINITY TAIL	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 10000, DIMETHYL SULFOXIDE, N-(2-HYDROXYETHYL)PIPERAZINE-N-(2- ETHANESULFONIC ACID), pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.257
2C0I Src family kinase Hck with bound inhibitor A-420983 提交 2005-09-03	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 80–525（446 aa）片段：SH3-SH2-SH1, RESIDUES 80-525	突变：YES 非标准单体：是（mmCIF未提供具体位点）	L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-420983 [100 MM STOCK SOLUTION OF THE BIS-MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-420983 CONCENTRATION OF 1 MM. HCK/A-420983 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.	分辨率 2.30 Å R-free 0.274
2C0I Src family kinase Hck with bound inhibitor A-420983 提交 2005-09-03	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 80–525（446 aa）片段：SH3-SH2-SH1, RESIDUES 80-525	突变：YES 非标准单体：是（mmCIF未提供具体位点）	L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-420983 [100 MM STOCK SOLUTION OF THE BIS-MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-420983 CONCENTRATION OF 1 MM. HCK/A-420983 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.	分辨率 2.30 Å R-free 0.274
2C0O Src family kinase Hck with bound inhibitor A-770041 提交 2005-09-06	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 80–525（446 aa）片段：SH3-SH2-SH1, RESIDUES 80-525	突变：YES 非标准单体：是（mmCIF未提供具体位点）	L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-770041 [100 MM STOCK SOLUTION IN DMSO) TO GIVE A FINAL A-770041 CONCENTRATION OF 1 MM. HCK/A-770041 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1,5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.	分辨率 2.85 Å R-free 0.273
2C0O Src family kinase Hck with bound inhibitor A-770041 提交 2005-09-06	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 80–525（446 aa）片段：SH3-SH2-SH1, RESIDUES 80-525	突变：YES 非标准单体：是（mmCIF未提供具体位点）	L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-770041 [100 MM STOCK SOLUTION IN DMSO) TO GIVE A FINAL A-770041 CONCENTRATION OF 1 MM. HCK/A-770041 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1,5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.	分辨率 2.85 Å R-free 0.273
2C0T Src family kinase Hck with bound inhibitor A-641359 提交 2005-09-07	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 80–525（446 aa）片段：SH3-SH2-SH1, RESIDUES 80-525	突变：YES 非标准单体：是（mmCIF未提供具体位点）	L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；CRYSTALLIZATION CONDITIONS: HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-641359 [100 MM STOCK SOLUTION OF THE MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-641359 CONCENTRATION OF 1 MM. HCK/A-641359 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.	分辨率 2.15 Å R-free 0.253
2C0T Src family kinase Hck with bound inhibitor A-641359 提交 2005-09-07	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 80–525（446 aa）片段：SH3-SH2-SH1, RESIDUES 80-525	突变：YES 非标准单体：是（mmCIF未提供具体位点）	L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；CRYSTALLIZATION CONDITIONS: HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-641359 [100 MM STOCK SOLUTION OF THE MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-641359 CONCENTRATION OF 1 MM. HCK/A-641359 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.	分辨率 2.15 Å R-free 0.253
2HCK SRC FAMILY KINASE HCK-QUERCETIN COMPLEX 提交 1997-02-25	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 79–526（448 aa）片段：SH3-SH2-KINASE-REGULATORY TAIL 链 B 79–526（448 aa）片段：SH3-SH2-KINASE-REGULATORY TAIL	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）	CA CALCIUM ION × 2 QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；292 K；HANGING DROPS (1UL) OF 50MG/ML PROTEIN AND 10MM QUERCETIN WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 150 MM CALCIUM ACETATE, 100MM CACODYLATE (PH 6.5), 7% PEG 8000 AND 16% V/V ETHYLENE GLYCOL. THE MIXED DROPS WERE THEN SEEDED AND STORED AT 19 DEGREES C., temperature 292K	分辨率 3.00 Å R-free 0.311
2HK5 Hck Kinase in Complex with Lck targetted Inhibitor PG-1009247 提交 2006-07-03	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 247–514（268 aa）片段：Kinase Domian (Residues 246-513)	未记录	1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；288 K；0.5-3.0M Ammonium Sulfate or Sodium Formate or 18 - 28% PEG 10K + 0.1M HEPES or Tris, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 288K	分辨率 2.00 Å R-free 0.250
2OI3 NMR Structure Analysis of the Hematopoetic Cell Kinase SH3 Domain complexed with an artificial high affinity ligand (PD1) 提交 2007-01-10	构建体不同突变/修饰不同实验方法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 × 2 PDB 声明：dimeric	链 A 60–140（81 aa）片段：SH3 domain, residues 60-140	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 6.7；298 K；离子强度（mmCIF原始值）20mM KPO4, 20mM NaCl；压力 1 NMR样品组成 1.3mM Hck-SH3 U-13C, U-15N: 1.3mM PD1, 20mM KPO4, 20mM NaCl, pH 6.7, 93% H2O, 7% D2O \| 93% H2O/7% D2O	分辨率未提供
2OJ2 NMR Structure Analysis of the Hematopoetic Cell Kinase SH3 Domain complexed with an artificial high affinity ligand (PD1) 提交 2007-01-12	构建体不同突变/修饰不同实验方法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 × 2 PDB 声明：dimeric	链 A 60–140（81 aa）片段：SH3	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 6.7；298 K；离子强度（mmCIF原始值）20mM KPO4, 20mM NaCl；压力 1 NMR样品组成 1.3mM Hck-SH3 U-13C, U-15N: 1.3mM PD1, 20mM KPO4, 20mM NaCl, pH=6.7 \| 93% H2O/7% D2O	分辨率未提供
3HCK NMR ensemble of the uncomplexed human HCK SH2 domain, 20 structures 提交 1997-03-31	构建体不同突变/修饰不同聚集状态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 140–245（106 aa）片段：SH2, RESIDUES 119 - 224 OF HUMAN HCK	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 6.4；301 K	分辨率未提供
3NHN Crystal structure of the SRC-family kinase HCK SH3-SH2-linker regulatory region 提交 2010-06-14	构建体不同突变/修饰不同聚集状态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 72–256（185 aa）片段：UNP residues 72-256, Hck-SH3-SH2-Linker fragment	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；298 K；25% (v/v) polyethylene glycol 3,350, 0.15 M KSCN, 0.05 M NaCl, and 1:100 dilution of Hck-SH3-SH2-linker crystal seeds (grown in 25% v/v polyethylene glycol 3,350, 0.1 M Tris pH 8.5, 0.2 M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.61 Å R-free 0.176
3RBB HIV-1 NEF protein in complex with engineered HCK SH3 domain 提交 2011-03-29	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 79–138（60 aa）	突变：E90Y, A91S, I92P, H93F, H94S, E95W	EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, 8% ethylene glycol, 22% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.35 Å R-free 0.245
3RBB HIV-1 NEF protein in complex with engineered HCK SH3 domain 提交 2011-03-29	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 D 79–138（60 aa）	突变：E90Y, A91S, I92P, H93F, H94S, E95W	EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, 8% ethylene glycol, 22% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.35 Å R-free 0.245
3REB HIV-1 Nef protein in complex with engineered Hck-SH3 domain 提交 2011-04-04	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 × 2 PDB 声明：dimeric	链 B 79–138（60 aa）	突变：E90V, A91S, I92W, H93S, H94P, E95D	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Hepes, 0.05 M sodium citrate, 15% isopropanol, 30% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 3.45 Å R-free 0.243
3REB HIV-1 Nef protein in complex with engineered Hck-SH3 domain 提交 2011-04-04	实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 D 79–138（60 aa）	突变：E90V, A91S, I92W, H93S, H94P, E95D	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Hepes, 0.05 M sodium citrate, 15% isopropanol, 30% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 3.45 Å R-free 0.243
3VRY Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；21% PEG 6000, 180mM calcium acetate, 18% glycerol, 100mM Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.48 Å R-free 0.281
3VRY Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；21% PEG 6000, 180mM calcium acetate, 18% glycerol, 100mM Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.48 Å R-free 0.281
3VRZ Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VRZ 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.22 Å R-free 0.267
3VRZ Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VRZ 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.22 Å R-free 0.267
3VS0 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VS0 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.93 Å R-free 0.295
3VS0 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VS0 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.93 Å R-free 0.295
3VS1 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSA 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.46 Å R-free 0.281
3VS1 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSA 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.46 Å R-free 0.281
3VS2 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	VSB 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.61 Å R-free 0.279
3VS2 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	VSB 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.61 Å R-free 0.279
3VS3 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.17 Å R-free 0.279
3VS3 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.17 Å R-free 0.279
3VS4 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSF 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.75 Å R-free 0.265
3VS4 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSF 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.75 Å R-free 0.265
3VS5 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	VSG 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.85 Å R-free 0.309
3VS5 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	VSG 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.85 Å R-free 0.309
3VS6 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 2 CL CHLORIDE ION × 1 VSH tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 9；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.37 Å R-free 0.280
3VS6 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 2 CL CHLORIDE ION × 1 VSH tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 9；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.37 Å R-free 0.280
3VS7 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 提交 2012-04-21	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	KS1 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 3.00 Å R-free 0.290
3VS7 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 提交 2012-04-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q528E, Q529E, Q530I 非标准单体：是（mmCIF未提供具体位点）	KS1 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 3.00 Å R-free 0.290
4HCK HUMAN HCK SH3 DOMAIN, NMR, 25 STRUCTURES 提交 1998-03-09	构建体不同突变/修饰不同聚集状态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 72–143（72 aa）片段：SH3 DOMAIN	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 6.25；298 K	分辨率未提供
4LUD Crystal Structure of HCK in complex with the fluorescent compound SKF86002 提交 2013-07-25	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q502E/Q503E/Q504I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 2 SK8 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.85 Å R-free 0.261
4LUD Crystal Structure of HCK in complex with the fluorescent compound SKF86002 提交 2013-07-25	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q502E/Q503E/Q504I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 SK8 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole × 1 GOL GLYCEROL × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 2.85 Å R-free 0.261
4LUE Crystal Structure of HCK in complex with 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (resulting from displacement of SKF86002) 提交 2013-07-25	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 81–526（446 aa）片段：UNP residues 81-526	突变：Q502E/Q503E/Q504I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, soaked with 2mM inhibitor in DMSO., pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 3.04 Å R-free 0.256
4LUE Crystal Structure of HCK in complex with 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (resulting from displacement of SKF86002) 提交 2013-07-25	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 81–526（446 aa）片段：UNP residues 81-526	突变：Q502E/Q503E/Q504I 非标准单体：是（mmCIF未提供具体位点）	CA CALCIUM ION × 1 VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 IMD IMIDAZOLE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, soaked with 2mM inhibitor in DMSO., pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K	分辨率 3.04 Å R-free 0.256
4ORZ HIV-1 Nef protein in complex with single domain antibody sdAb19 and an engineered Hck SH3 domain 提交 2014-02-12	构建体不同突变/修饰不同聚集状态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 77–138（62 aa）片段：SH3 domain, UNP residues 77-138	突变：E90Y, A91S, I92P, H93F, H94S, E95W	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；About 0.1 micro L of protein solution at 10 mg/ml concentration was mixed with 0.1 micro L of reservoir solution from a 70 L reservoir in 96-well Hampton 3553 crystallization plates. Initial crystals of NefSF2 sdAb19 SH3B6 could be obtained in 0.2 M potassium formate and 20% polyethylene glycol (PEG) 3350. Crystal conditions were optimized to 0.2 M potassium formate, 17.5% polyethylene glycol (PEG) 3350 and 0.35 M ammonium chloride grown by hanging-drop vapor diffusion in Linbro crystallization plates. , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.236
4U5W Crystal Structure of HIV-1 Nef-SF2 Core Domain in Complex with the Src Family Kinase Hck SH3-SH2 Tandem Regulatory Domains 提交 2014-07-25	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 × 4 PDB 声明：tetrameric	链 B 72–242（171 aa）片段：SH3-SH2 domain, UNP residues 72-242 链 D 72–242（171 aa）片段：SH3-SH2 domain, UNP residues 72-242	未记录	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3 IOD IODIDE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；277.15 K；0.09 M ADA, pH 6.5, 10.8% (v/v) 2-methyl-2,4-pentanediol, 100 mM NaI	分辨率 1.86 Å R-free 0.195
5H09 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate 提交 2016-10-04	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 81–526（446 aa）片段：UNP RESIDUES 81-526	突变：Q523E, Q524E, Q525I 非标准单体：是（mmCIF未提供具体位点）	OOO ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350	分辨率 1.95 Å R-free 0.223
5H0B Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid 提交 2016-10-04	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 81–526（446 aa）片段：UNP RESIDUES 81-526	突变：Q523E, Q524E, Q525I 非标准单体：是（mmCIF未提供具体位点）	OOQ (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350	分辨率 1.65 Å R-free 0.205
5H0E Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide 提交 2016-10-04	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 81–526（446 aa）片段：UNP RESIDUES 81-526	突变：Q523E, Q524E, Q525I 非标准单体：是（mmCIF未提供具体位点）	OOS (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25M ammonium formate, 12-22% PEG 3350	分辨率 2.10 Å R-free 0.226
5H0G Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide 提交 2016-10-04	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 81–526（446 aa）片段：UNP RESIDUES 81-526	突变：Q523E, Q524E, Q525I 非标准单体：是（mmCIF未提供具体位点）	OOU (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350	分辨率 1.80 Å R-free 0.224
5H0H Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide 提交 2016-10-04	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 81–526（446 aa）片段：UNP RESIDUES 81-526	突变：Q523E, Q524E, Q525I 非标准单体：是（mmCIF未提供具体位点）	OOV (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350	分辨率 1.72 Å R-free 0.224
5HCK HUMAN HCK SH3 DOMAIN, NMR, MINIMIZED AVERAGE STRUCTURE 提交 1998-03-09	构建体不同突变/修饰不同聚集状态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 72–143（72 aa）片段：SH3 DOMAIN	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 6.25；298 K	分辨率未提供
5NUH Crystal structure of SIVmac239 Nef bound to an engineered Hck SH3 domain 提交 2017-04-30	构建体不同突变/修饰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 × 2 PDB 声明：dimeric	链 D 78–90（13 aa）链 D 96–138（43 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；12% PEG 3350, 0.15 M tri-lithium-citrat, 1% 1.6 hexandiol	分辨率 2.78 Å R-free 0.229
5NUH Crystal structure of SIVmac239 Nef bound to an engineered Hck SH3 domain 提交 2017-04-30	构建体不同突变/修饰不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 78–90（13 aa）链 C 96–138（43 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；12% PEG 3350, 0.15 M tri-lithium-citrat, 1% 1.6 hexandiol	分辨率 2.78 Å R-free 0.229
5ZJ6 Crystal structure of HCK kinase complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 提交 2018-03-19	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 242–521（280 aa）链 B 242–521（280 aa）	未记录	VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；288 K；0.1 M Tris-HCl (pH 8.5) 25 % (v/v) PEG 10,000	分辨率 1.70 Å R-free 0.240
8F2P Nef SF2 dimerization mutant bound to Hck SH3 提交 2022-11-08	构建体不同突变/修饰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 × 2 PDB 声明：dimeric	链 B 77–140（64 aa）片段：Hck SH3 domain (UNP residues 77-140)	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；0.1 M sodium chloride, 0.1 M sodium acetate, pH 4.6, 12% v/v MPD	分辨率 2.63 Å R-free 0.252
9BYJ Crystal Structure of Hck in complex with the Src-family kinase inhibitor A-419259 提交 2024-05-23	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 81–526（446 aa）	突变：Q523E,Q524E,Q525I 非标准单体：是（mmCIF未提供具体位点）	VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 EDO 1,2-ETHANEDIOL × 6 DMS DIMETHYL SULFOXIDE × 2 SCN THIOCYANATE ION × 15	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；10 mM Tris-HCl, pH 8.3, 75 mM NaCl, 5% glycerol, 2 mM TCEP, 0.1 M sodium thiocyanate, 10% w/v PEG 3350, 0.095 mM 7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 0.5 mM N~2~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~4~-isopropylpyrimidine-2,4-diamine,1 % DMSO	分辨率 1.80 Å R-free 0.219

共 39 个其他 PDB 条目、58 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	HCK_HUMAN
Isoform	—
PDB实体	2
链与序列区间	作者链 B； PDB构建体 2–61； UniProt 79–138 作者链 D； PDB构建体 2–61； UniProt 79–138

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	3rea
沉积日期 deposition_date	2011-04-04
结构标题 title	HIV-1 Nef protein in complex with engineered Hck-SH3 domain
关键词 keywords	HIV-1 Nef, SH3 domain binding, signaling, Hck SH3 domain, PROTEIN BINDING; PROTEIN BINDING
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	24.18 Å
回转半径 Rg (电子) rg_electron	23.09 Å
零角强度 I(0) i0	29731600.00
分子量 molecular_weight	42907.0 kDa
排除体积 excluded_volume	54110 Å³
包络体积 envelope_volume	67995 Å³
水化壳体积 shell_volume	24749 Å³
包络直径 envelope_diameter	79.2 Å
壳层 Rg shell_rg	30.00 Å
包络 Rg envelope_rg	23.46 Å
形状 Rg shape_rg	23.01 Å
总 Rg total_rg	24.24 Å
总原子数 total_atoms	3046
残基数 n_residues	372
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	75.8 Å
Rg (实空间) rg_real	24.07 Å
Rg 误差 (实空间) rg_real_error	0.45 Å
I(0) (实空间) i0_real	2.9730e+07
I(0) 误差 (实空间) i0_real_error	3.8660e+05
Rg (倒空间) rg_reciprocal	24.10 Å
I(0) (倒空间) i0_reciprocal	29730000.0000
解质量估计 total_estimate	0.6793
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	32.0 Å
偏度 Skewness skewness	0.163
峰度 Kurtosis kurtosis	-0.502
角度范围 angular_range	— – 0.3300 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	8892000.0000
实空间数据点数 n_real_points	65
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 0.006; Positv: 1.000; Valcen: 1.000; Smooth: 0.992

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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 (3)

实体 1 Entity 1 polymer

描述 description	Protein Nef
分子量 formula_weight	19140.5 kDa
突变 mutation	I47M, T48A, C59S, C210A
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,C
原子数 atom_count	3415

GAMASSNTAATNADSAWLEAQEEEEVGFPVRPQVPLRPMTYKAALDISHFLKEKGGLEGLIWSQRRQEILDLWIYHTQGYFPDWQNYTPGPGIRYPLTFGWCFKLVPVEPEKVEEANEGENNSLLHPMSLHGMEDAEKEVLVWRFDSKLAFHHMARELHPEYYKDA

来源 Source

来源生物 organism	HIV-1 M:B_ARV2/SF2
通用名 common_name	HIV-1
NCBI 分类编号 ncbi_taxonomy_id	11685
宿主生物 host_organism	Escherichia coli

实体 2 Entity 2 polymer

描述 description	Tyrosine-protein kinase HCK
分子量 formula_weight	7050.8 kDa
EC 编号 ec_number	2.7.10.2
突变 mutation	E90V, A91S, I92W, H93S, H94P, E95D
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	B,D

MEDIIVVALYDYVSWSPDDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDS

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

实体 3 Entity 3 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	331

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7. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d3reaa_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.102 — Regulatory factor Nef
超家族 Superfamily superfamily	d.102.1 — Regulatory factor Nef
家族 Family family	d.102.1.1 — Regulatory factor Nef

结构域编号 domain_id	d3reab_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.34 — SH3-like barrel
超家族 Superfamily superfamily	b.34.2 — SH3-domain
家族 Family family	b.34.2.1 — SH3-domain

结构域编号 domain_id	d3reac_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.102 — Regulatory factor Nef
超家族 Superfamily superfamily	d.102.1 — Regulatory factor Nef
家族 Family family	d.102.1.1 — Regulatory factor Nef

结构域编号 domain_id	d3read_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.34 — SH3-like barrel
超家族 Superfamily superfamily	b.34.2 — SH3-domain
家族 Family family	b.34.2.1 — SH3-domain

CATH v4.4 (4 domains)

结构域编号 domain_id	3reaA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	62 — Nef Regulatory Factor
同源超家族 H-superfamily homologous superfamily	10 — Nef Regulatory Factor

结构域编号 domain_id	3reaB00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	40 — SH3 Domains

结构域编号 domain_id	3reaC00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	62 — Nef Regulatory Factor
同源超家族 H-superfamily homologous superfamily	10 — Nef Regulatory Factor

结构域编号 domain_id	3reaD00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	40 — SH3 Domains

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8. 引用文献 (1)

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晶胞边长 a length_a	65.692 Å
晶胞边长 b length_b	65.692 Å
晶胞边长 c length_c	279.068 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	16

空间群 space_group	P 41 21 2
空间群编号 int_tables_number	92
晶系 crystal_system	—

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	0.1699
R_work r_work	0.1680
R_free r_free	0.2054

fit	/app/data/saxs_computation/re/3rea/3rea.fit
pddf	/app/data/pr_computation/re/3rea/3rea.pr.out
profile	/app/data/saxs_computation/re/3rea/3rea.dat

HIV-1 Nef protein in complex with engineered Hck-SH3 domain

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

Protein Nef

当前结构中的状态

数据库中的同蛋白其他状态

Tyrosine-protein kinase HCK

当前结构中的状态

数据库中的同蛋白其他状态

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

2. 结构基本信息 2. Structure Basics

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

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

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

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

6. 实体与聚合物信息 Entities & Polymers (3)

实体 1 Entity 1 polymer

聚合物 Polymer

来源 Source

实体 2 Entity 2 polymer

聚合物 Polymer

来源 Source

实体 3 Entity 3 water

7. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

8. 引用文献 (1)

9. 文件与曲线 (10)

Files (7)

Curves (3)