4o0t

Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors

Method: X-RAY DIFFRACTION D_max: 84.4 Å Quality: EXCELLENT

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

Serine/threonine-protein kinase PAK 1

Homo sapiens

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	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 249–545	片段：unp residues 249-545	2OL 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.60 Å R-free 0.265
2	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 249–545	片段：unp residues 249-545	无其他共同聚合物	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.60 Å R-free 0.265
3	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 249–545 链 B； UniProt 249–545	片段：unp residues 249-545	2OL 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.60 Å R-free 0.265

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 4O0T	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
1F3M CRYSTAL STRUCTURE OF HUMAN SERINE/THREONINE KINASE PAK1 提交 2000-06-05	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 × 4 PDB 声明：tetrameric	链 A 70–149（80 aa）片段：PAK1 AUTOREGULATORY DOMAIN (70-149) 链 B 70–149（80 aa）片段：PAK1 AUTOREGULATORY DOMAIN (70-149) 链 C 249–545（297 aa）片段：KINASE DOMAIN (249-545) 链 D 249–545（297 aa）片段：KINASE DOMAIN (249-545)	突变：K299R 突变：K299R	IOD IODIDE ION × 28	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；285 K；Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K	分辨率 2.30 Å R-free 0.258
1YHV Crystal Structure of PAK1 kinase domain with two point mutations (K299R, T423E) 提交 2005-01-10	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：kinase domain	突变：K299R, T423E	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 4000, NaCl, PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K	分辨率 1.80 Å R-free 0.240
1YHW Crystal Structure of PAK1 kinase domain with one point mutations (K299R) 提交 2005-01-10	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：kinase domain	突变：K299R	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 4000, NaCl, PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.80 Å R-free 0.243
1ZSG beta PIX-SH3 complexed with an atypical peptide from alpha-PAK 提交 2005-05-24	构建体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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 183–204（22 aa）片段：sequence database residues 183-204	未记录	未记录非水小分子	SOLUTION NMR NMR测量条件 pH 7.3；298 K；离子强度（mmCIF原始值）100 mM Na2SO4；压力 1 NMR测量条件 pH 7.3；298 K；离子强度（mmCIF原始值）100 mM Na2SO4；压力 1 NMR样品组成 1mM 15N labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O \| 90% H2O/10% D2O NMR样品组成 1mM 15N,13C labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O \| 90% H2O/10% D2O	分辨率未提供
28OQ Protein Kinaze domain PAK1 complexed with NVS inhibitor 提交 2026-02-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）	非标准单体：是（mmCIF未提供具体位点）	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；292 K；0.1 M HEPES pH 7.5, 0.2 M ammonium sulfate , 24 % (w/v) PEG 1357 3350	分辨率 2.28 Å R-free 0.266
28OQ Protein Kinaze domain PAK1 complexed with NVS inhibitor 提交 2026-02-11	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	非标准单体：是（mmCIF未提供具体位点）	CL CHLORIDE ION × 1 A1JZR (3~{S})-3-[(~{Z})-[11-[2,2-bis(fluoranyl)ethyl]-8-chloranyl-3-fluoranyl-5~{H}-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-~{N}-propan-2-yl-pyrrolidine-1-carboxamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；292 K；0.1 M HEPES pH 7.5, 0.2 M ammonium sulfate , 24 % (w/v) PEG 1357 3350	分辨率 2.28 Å R-free 0.266
2HY8 PAK1 complex with ST2001 提交 2006-08-04	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 1 249–545（297 aa）片段：kinase domain (residues 249-545)	突变：K299R, T423E	1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-INDACEN-14-ONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；1:1 ration of protein and precipitant. Precipitant: 0.13 M PIPES pH 6.5, 1.5 M NaCl, 23% PEG 4000, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.00 Å R-free 0.234
2QME Crystal structure of human RAC3 in complex with CRIB domain of human p21-activated kinase 1 (PAK1) 提交 2007-07-16	构建体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 × 2 PDB 声明：dimeric	链 I 74–109（36 aa）片段：CRIB domain	未记录	MG MAGNESIUM ION × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Tris-HCl pH 8.5, 2 M (NH4)2S04, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.75 Å R-free 0.192
2QME Crystal structure of human RAC3 in complex with CRIB domain of human p21-activated kinase 1 (PAK1) 提交 2007-07-16	构建体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 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 I 74–109（36 aa）片段：CRIB domain	未记录	MG MAGNESIUM ION × 2 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Tris-HCl pH 8.5, 2 M (NH4)2S04, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.75 Å R-free 0.192
3DVP Pak1 peptide bound LC8 提交 2008-07-18	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 × 4 PDB 声明：tetrameric	链 C 212–221（10 aa）链 D 212–221（10 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 6；293 K；100 mM MES, 200 mM NaCl, 27% (w/v) PEG 4000, and 10% 0.1 M (NH4)6CoCl3, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K, temperature 293K	分辨率 2.50 Å R-free 0.263
3FXZ Crystal structure of PAK1 kinase domain with ruthenium complex lambda-FL172 提交 2009-01-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：UNP residues 249-545	突变：K299R 非标准单体：是（mmCIF未提供具体位点）	FLL OCTAHEDRAL RU-PYRIDOCARBAZOLE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8.0, 1M NaCl, 25% PEG 4000, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.64 Å R-free 0.218
3FY0 Crystal structure of PAK1 kinase domain with ruthenium complex DW1 提交 2009-01-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：UNP residues 249-545	突变：K299R 非标准单体：是（mmCIF未提供具体位点）	DW1 Ruthenium pyridocarbazole × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M HEPES pH 7.5, 1M NaCl, 25% PEG 10000, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.35 Å R-free 0.260
3Q4Z Structure of unphosphorylated PAK1 kinase domain 提交 2010-12-26	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 248–545（298 aa）片段：kinase domain, UNP residues 248-545 链 B 248–545（298 aa）片段：kinase domain, UNP residues 248-545	突变：S259I, K299R, D389N, L516I 突变：S259I, K299R, D389N, L516I	MG MAGNESIUM ION × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；0.1M Hepes pH 7.5, 25% PEG 3350, 0.2M Ammonium Sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 294K	分辨率 1.89 Å R-free 0.231
3Q52 Structure of phosphorylated PAK1 kinase domain 提交 2010-12-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 248–545（298 aa）片段：kinase domain, UNP residues 248-545	突变：K299R, L516I 非标准单体：是（mmCIF未提供具体位点）	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；25% PEG 3350, 0.2M Na/K Tartrate, 0.1M NDSB256, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K	分辨率 1.80 Å R-free 0.214
3Q53 Structure of phosphorylated PAK1 kinase domain in complex with ATP 提交 2010-12-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 248–545（298 aa）片段：kinase domain, UNP residues 248-545	突变：K299R, L516I 非标准单体：是（mmCIF未提供具体位点）	ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；25% PEG 3350, 0.2M Na/K Tartrate, 0.1M NDSB256, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K	分辨率 2.09 Å R-free 0.223
4DAW Crystal structure of PAK1 kinase domain with the ruthenium phthalimide complex 提交 2012-01-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：unp residues 249-545	突变：K299R 非标准单体：是（mmCIF未提供具体位点）	0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；25 PEG 4000, 1 M NaCl, 10 mM DTT, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.00 Å R-free 0.238
4EQC Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor 提交 2012-04-18	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：unp residues 249-545	突变：K299R 非标准单体：是（mmCIF未提供具体位点）	XR1 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1 M HEPES, 1 M NaCl, 25% PEG 3350, 10 mM DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.01 Å R-free 0.253
4O0R Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors 提交 2013-12-14	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 249–545（297 aa）片段：unp residues 249-545	未记录	7KC PF-3758309 × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.40 Å R-free 0.242
4O0R Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors 提交 2013-12-14	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 249–545（297 aa）片段：unp residues 249-545	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 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.40 Å R-free 0.242
4O0R Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors 提交 2013-12-14	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 A 249–545（297 aa）片段：unp residues 249-545 链 B 249–545（297 aa）片段：unp residues 249-545	未记录	7KC PF-3758309 × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.40 Å R-free 0.242
4P90 Crystal structure of the kinase domain of human PAK1 in complex with compound 15 提交 2014-04-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	突变：D389N, T423E, E503D	2K0 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)	分辨率 2.49 Å R-free 0.225
4P90 Crystal structure of the kinase domain of human PAK1 in complex with compound 15 提交 2014-04-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）	突变：D389N, T423E, E503D	2K0 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)	分辨率 2.49 Å R-free 0.225
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine 提交 2015-04-29	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	未记录	4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 1.99 Å R-free 0.220
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine 提交 2015-04-29	构建体不同配体/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 249–545（297 aa）	未记录	4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 1.99 Å R-free 0.220
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine 提交 2015-04-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 249–545（297 aa）	未记录	4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 1.99 Å R-free 0.220
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine 提交 2015-04-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 249–545（297 aa）	未记录	4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 1.99 Å R-free 0.220
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide 提交 2015-04-29	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	未记录	4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 2.20 Å R-free 0.238
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide 提交 2015-04-29	构建体不同配体/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 249–545（297 aa）	未记录	4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 2.20 Å R-free 0.238
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide 提交 2015-04-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 249–545（297 aa）	未记录	4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 2.20 Å R-free 0.238
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide 提交 2015-04-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 249–545（297 aa）	未记录	4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)	分辨率 2.20 Å R-free 0.238
4ZLO Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 提交 2015-05-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 249–545（297 aa）链 B 249–545（297 aa）	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）	4PV 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；22-27% PEG3350, 500-700MM NACL, 100MM BIS-TRIS, PH 6.5	分辨率 2.50 Å R-free 0.222
4ZLO Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 提交 2015-05-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 249–545（297 aa）链 B 249–545（297 aa）	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）	4PV 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；22-27% PEG3350, 500-700MM NACL, 100MM BIS-TRIS, PH 6.5	分辨率 2.50 Å R-free 0.222
4ZY4 Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4 提交 2015-05-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N	4T3 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.60 Å R-free 0.248
4ZY4 Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4 提交 2015-05-21	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N	4T3 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.60 Å R-free 0.248
4ZY5 Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17 提交 2015-05-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：Protein kinase domain residue 249-545	未记录	4T5 N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.35 Å R-free 0.230
4ZY5 Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17 提交 2015-05-21	构建体不同配体/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 249–545（297 aa）片段：Protein kinase domain residue 249-545	未记录	4T5 N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.35 Å R-free 0.230
4ZY6 Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29 提交 2015-05-21	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N	4T6 N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.15 Å R-free 0.239
4ZY6 Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29 提交 2015-05-21	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N	4T6 N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.15 Å R-free 0.239
5DEW Crystal structure of PAK1 in complex with an inhibitor compound 5 提交 2015-08-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N, T423E	59N 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 1.90 Å R-free 0.215
5DEW Crystal structure of PAK1 in complex with an inhibitor compound 5 提交 2015-08-26	构建体不同突变/修饰不同配体/离子不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N, T423E	59N 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 1.90 Å R-free 0.215
5DEY Crystal structure of PAK1 in complex with an inhibitor compound G-5555 提交 2015-08-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N, T423E	59T 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.10 Å R-free 0.228
5DEY Crystal structure of PAK1 in complex with an inhibitor compound G-5555 提交 2015-08-26	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：D389N, T423E	59T 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.10 Å R-free 0.228
5DFP Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 提交 2015-08-27	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：Protein kinase domain residue 249-545	突变：K299R 非标准单体：是（mmCIF未提供具体位点）	59U 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；1 uL of PAK1 (9 mg/ml) with 1 uL of crystallization solution (0.1 M HEPES pH 7.0, 1 M NaCl, 25% PEG 3350, 10 mM DTT) at 4C	分辨率 2.20 Å R-free 0.246
5IME Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 提交 2016-03-06	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：residues 249-545	未记录	6BZ 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.22 Å R-free 0.263
5IME Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 提交 2016-03-06	构建体不同配体/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 249–545（297 aa）片段：residues 249-545	未记录	6BZ 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K	分辨率 2.22 Å R-free 0.263
5KBQ Pak1 in complex with bis-anilino pyrimidine inhibitor 提交 2016-06-03	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 254–542（289 aa）	突变：D389N, T423E, E503D	IPV [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)	分辨率 2.58 Å R-free 0.230
5KBQ Pak1 in complex with bis-anilino pyrimidine inhibitor 提交 2016-06-03	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 254–542（289 aa）	突变：D389N, T423E, E503D	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)	分辨率 2.58 Å R-free 0.230
5KBR Pak1 in complex with 7-azaindole inhibitor 提交 2016-06-03	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 254–542（289 aa）	突变：D389N, T423E, E503D	IPW (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)	分辨率 2.36 Å R-free 0.255
5KBR Pak1 in complex with 7-azaindole inhibitor 提交 2016-06-03	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 254–542（289 aa）	突变：D389N, T423E, E503D	IPW (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)	分辨率 2.36 Å R-free 0.255
6B16 P21-activated kinase 1 in complex with a 4-azaindole inhibitor 提交 2017-09-16	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）片段：UNP residues 249-545	未记录	C7Y N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.29 Å R-free 0.250
6B16 P21-activated kinase 1 in complex with a 4-azaindole inhibitor 提交 2017-09-16	构建体不同配体/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 249–545（297 aa）片段：UNP residues 249-545	未记录	C7Y N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8	分辨率 2.29 Å R-free 0.250
7VTO The crystal structure of PAK1 with the inhibitor GW8510 提交 2021-10-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	非标准单体：是（mmCIF未提供具体位点）	107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris pH 8.5, 0.2 MgCl2, 24% PEG 3350, 5 mM TCEP	分辨率 2.59 Å R-free 0.252
7VTO The crystal structure of PAK1 with the inhibitor GW8510 提交 2021-10-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）	非标准单体：是（mmCIF未提供具体位点）	107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris pH 8.5, 0.2 MgCl2, 24% PEG 3350, 5 mM TCEP	分辨率 2.59 Å R-free 0.252
8X5Z The Crystal Structure of PAK1 kinase domain from Biortus. 提交 2023-11-20	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	突变：K299R,E503D 非标准单体：是（mmCIF未提供具体位点）	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.1M SPG pH6.0, 25% PEG 1500	分辨率 1.80 Å R-free 0.216
9D4V Structure of PAK1 in complex with compound 7 提交 2024-08-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–476（228 aa）链 A 477–545（69 aa）	突变：D389N,T423E 突变：D389N,T423E	A1A2P N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2 M Na-malonate, pH 7.0, 0.15 M DL-malic acid, 4% propane-diol, and 16% PEG 3350	分辨率 1.84 Å R-free 0.269
9D4V Structure of PAK1 in complex with compound 7 提交 2024-08-13	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–476（228 aa）链 B 477–545（69 aa）	突变：D389N,T423E 突变：D389N,T423E	A1A2P N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2 M Na-malonate, pH 7.0, 0.15 M DL-malic acid, 4% propane-diol, and 16% PEG 3350	分辨率 1.84 Å R-free 0.269
9D4W Structure of PAK1 in complex with compound 12 提交 2024-08-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	突变：D389N, T423E	A1A2Q N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；0.1 M Na-malonate buffer, pH 6.6 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350	分辨率 2.22 Å R-free 0.232
9D4W Structure of PAK1 in complex with compound 12 提交 2024-08-13	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）	突变：D389N, T423E	A1A2Q N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；0.1 M Na-malonate buffer, pH 6.6 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350	分辨率 2.22 Å R-free 0.232
9D4X Structure of PAK1 in complex with compound 16 提交 2024-08-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 250–545（296 aa）	突变：D389N, T423E	A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1 M Na-malonate buffer, pH 6.8 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350	分辨率 1.85 Å R-free 0.227
9D4X Structure of PAK1 in complex with compound 16 提交 2024-08-13	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 250–545（296 aa）	突变：D389N, T423E	A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1 M Na-malonate buffer, pH 6.8 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350	分辨率 1.85 Å R-free 0.227
9D4Y Structure of PAK1 in complex with compound 31 提交 2024-08-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 249–545（297 aa）	突变：D389N, T423E	A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 22% PEG 3350, 4% 1,2-propanediol	分辨率 1.85 Å R-free 0.227
9D4Y Structure of PAK1 in complex with compound 31 提交 2024-08-13	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 249–545（297 aa）	突变：D389N, T423E	A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 22% PEG 3350, 4% 1,2-propanediol	分辨率 1.85 Å R-free 0.227
9D50 Structure of PAK1 in complex with compound 24 提交 2024-08-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 250–545（296 aa）	突变：D389N, T423E	A1A2T 3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 19% PEG 3350, 4% 1,2-propanediol	分辨率 1.90 Å R-free 0.230
9D50 Structure of PAK1 in complex with compound 24 提交 2024-08-13	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 250–545（296 aa）	突变：D389N, T423E	A1A2T 3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 19% PEG 3350, 4% 1,2-propanediol	分辨率 1.90 Å R-free 0.230
9N48 Crystal structure of PAK1 bound to compound C1 提交 2025-02-02	构建体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 信息不足同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 249–545（297 aa）链 B 249–545（297 aa）	未记录	A1BV1 (6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.2 M Lithium Sulfate, 0.1 M Tris pH8.5, 30% PEG4000	分辨率 1.85 Å R-free 0.216
9N4U Crystal structure of PAK1 bound to compound R1 提交 2025-02-03	构建体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 信息不足同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 249–545（297 aa）链 B 249–545（297 aa）	未记录	A1BV8 (3M)-3-[(4P)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1H)-one × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；291 K；0.2M Lithium Sulfate, 0.1M Tris pH 8.5, 30% PEG4000	分辨率 1.77 Å R-free 0.203
9NBX Crystal structure of PAK1 bound to C2 提交 2025-02-14	构建体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 信息不足同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 249–545（297 aa）链 B 249–545（297 aa）	未记录	A1BW5 (6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 2 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；291 K；0.2M Lithium Sulfate, 0.1M Tris pH8.5, 30% PEG 4000	分辨率 2.15 Å R-free 0.265

共 40 个其他 PDB 条目、67 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	PAK1_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–297； UniProt 249–545 作者链 B； PDB构建体 1–297； UniProt 249–545

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	4o0t
沉积日期 deposition_date	2013-12-14
结构标题 title	Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
关键词 keywords	PAK1, transferase-transferase inhibitor complex; transferase/transferase inhibitor
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	27.64 Å
回转半径 Rg (电子) rg_electron	26.68 Å
零角强度 I(0) i0	64752400.00
分子量 molecular_weight	63708.0 kDa
排除体积 excluded_volume	80366 Å³
包络体积 envelope_volume	102520 Å³
水化壳体积 shell_volume	32229 Å³
包络直径 envelope_diameter	87.7 Å
壳层 Rg shell_rg	33.90 Å
包络 Rg envelope_rg	26.05 Å
形状 Rg shape_rg	26.67 Å
总 Rg total_rg	27.54 Å
总原子数 total_atoms	4466
残基数 n_residues	572
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	84.4 Å
Rg (实空间) rg_real	27.52 Å
Rg 误差 (实空间) rg_real_error	0.56 Å
I(0) (实空间) i0_real	6.4750e+07
I(0) 误差 (实空间) i0_real_error	8.4400e+05
Rg (倒空间) rg_reciprocal	27.56 Å
I(0) (倒空间) i0_reciprocal	64750000.0000
解质量估计 total_estimate	0.9125
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	34.1 Å
偏度 Skewness skewness	0.170
峰度 Kurtosis kurtosis	-0.604
角度范围 angular_range	— – 0.2850 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	24790000.0000
实空间数据点数 n_real_points	58
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.969; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.952

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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	Serine/threonine-protein kinase PAK 1
分子量 formula_weight	33544.5 kDa
EC 编号 ec_number	2.7.11.1
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	4489

SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATKNNHGNS

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 2 Entity 2 non-polymer

描述 description	1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol
分子量 formula_weight	406.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	23

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7. 折叠分类 (SCOP + CATH) 6 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d4o0ta_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.144 — Protein kinase-like (PK-like)
超家族 Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
家族 Family family	d.144.1.0 — automated matches

结构域编号 domain_id	d4o0tb_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.144 — Protein kinase-like (PK-like)
超家族 Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
家族 Family family	d.144.1.0 — automated matches

CATH v4.4 (4 domains)

结构域编号 domain_id	4o0tA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	200 — Phosphorylase Kinase; domain 1
同源超家族 H-superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

结构域编号 domain_id	4o0tA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	510 — Transferase(Phosphotransferase); domain 1
同源超家族 H-superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

结构域编号 domain_id	4o0tB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	200 — Phosphorylase Kinase; domain 1
同源超家族 H-superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

结构域编号 domain_id	4o0tB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	510 — Transferase(Phosphotransferase); domain 1
同源超家族 H-superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

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8. 引用文献 (1)

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晶胞边长 a length_a	63.656 Å
晶胞边长 b length_b	79.170 Å
晶胞边长 c length_c	66.343 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	106.97 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.600 Å
最低分辨率 resolution_low	49.513 Å
R 因子 r_factor	0.2168
R_work r_work	0.2142
R_free r_free	0.2645

fit	/app/data/saxs_computation/o0/4o0t/4o0t.fit
pddf	/app/data/pr_computation/o0/4o0t/4o0t.pr.out
profile	/app/data/saxs_computation/o0/4o0t/4o0t.dat