3ik3

AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance

Method: X-RAY DIFFRACTION D_max: 104.3 Å Quality: GOOD

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

Proto-oncogene tyrosine-protein kinase ABL1

Mus musculus

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 229–513	突变：T315I	0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris-HCl (pH 8.5), 30% w/v polyethylene glycol 4000, and 0.2 M sodium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.258
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 229–513	突变：T315I	0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris-HCl (pH 8.5), 30% w/v polyethylene glycol 4000, and 0.2 M sodium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.258

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 3IK3	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
1ABO CRYSTAL STRUCTURE OF THE COMPLEX OF THE ABL TYROSINE KINASE SH3 DOMAIN WITH 3BP-1 SYNTHETIC PEPTIDE 提交 1995-05-19	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 61–121（61 aa）	未记录	SO4 SULFATE ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.00 Å
1ABO CRYSTAL STRUCTURE OF THE COMPLEX OF THE ABL TYROSINE KINASE SH3 DOMAIN WITH 3BP-1 SYNTHETIC PEPTIDE 提交 1995-05-19	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 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 61–121（61 aa）	未记录	SO4 SULFATE ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.00 Å
1ABO CRYSTAL STRUCTURE OF THE COMPLEX OF THE ABL TYROSINE KINASE SH3 DOMAIN WITH 3BP-1 SYNTHETIC PEPTIDE 提交 1995-05-19	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 3 蛋白异源复合物异源复合物；蛋白 × 4 PDB 声明：tetrameric	链 A 61–121（61 aa）链 B 61–121（61 aa）	未记录	SO4 SULFATE ION × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.00 Å
1ABQ CRYSTAL STRUCTURE OF THE UNLIGANDED ABL TYROSINE KINASE SH3 DOMAIN 提交 1995-05-19	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 61–121（61 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.80 Å
1FPU CRYSTAL STRUCTURE OF ABL KINASE DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR 提交 2000-08-31	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 229–515（287 aa）片段：KINASE DOMAIN	未记录	PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；277 K；PEG 4000, magnesium chloride, mes, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.40 Å R-free 0.264
1FPU CRYSTAL STRUCTURE OF ABL KINASE DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR 提交 2000-08-31	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 229–515（287 aa）片段：KINASE DOMAIN	未记录	PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.2；277 K；PEG 4000, magnesium chloride, mes, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.40 Å R-free 0.264
1IEP CRYSTAL STRUCTURE OF THE C-ABL KINASE DOMAIN IN COMPLEX WITH STI-571. 提交 2001-04-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 229–515（287 aa）片段：KINASE DOMAIN	未记录	CL CHLORIDE ION × 4 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 4000, MAGNESIUM CHLORIDE, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.10 Å R-free 0.262
1IEP CRYSTAL STRUCTURE OF THE C-ABL KINASE DOMAIN IN COMPLEX WITH STI-571. 提交 2001-04-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：KINASE DOMAIN	未记录	CL CHLORIDE ION × 2 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 4000, MAGNESIUM CHLORIDE, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.10 Å R-free 0.262
1M52 Crystal Structure of the c-Abl Kinase domain in complex with PD173955 提交 2002-07-08	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 229–515（287 aa）片段：Kinase Domain (residues 232-503)	未记录	P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；PEG 20000, MES, isopropanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.254
1M52 Crystal Structure of the c-Abl Kinase domain in complex with PD173955 提交 2002-07-08	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 229–515（287 aa）片段：Kinase Domain (residues 232-503)	未记录	P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；PEG 20000, MES, isopropanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.254
1OPJ Structural basis for the auto-inhibition of c-Abl tyrosine kinase 提交 2003-03-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 229–515（287 aa）片段：KINASE DOMAIN	未记录	CL CHLORIDE ION × 1 MYR MYRISTIC ACID × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；22% PEG 4000, 100 mM MES pH 5.6, 200 mM magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.75 Å R-free 0.242
1OPJ Structural basis for the auto-inhibition of c-Abl tyrosine kinase 提交 2003-03-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：KINASE DOMAIN	未记录	CL CHLORIDE ION × 1 MYR MYRISTIC ACID × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；22% PEG 4000, 100 mM MES pH 5.6, 200 mM magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.75 Å R-free 0.242
1OPK Structural basis for the auto-inhibition of c-Abl tyrosine kinase 提交 2003-03-06	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 27–515（489 aa）片段：SH3-SH2-kinase domain	突变：D382N	MYR MYRISTIC ACID × 1 P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；20% PEG 3350, 200 mM potassium nitrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.80 Å R-free 0.221
2QOH Crystal Structure of Abl kinase bound with PPY-A 提交 2007-07-20	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 229–515（287 aa）片段：residues 228-515	未记录	P3Y 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 8.5；277 K；30% PEG 4K, 0.1M Tris, 0.2M sodium acetate, pH 8.5, EVAPORATION, temperature 277K	分辨率 1.95 Å R-free 0.255
2QOH Crystal Structure of Abl kinase bound with PPY-A 提交 2007-07-20	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：residues 228-515	未记录	P3Y 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 8.5；277 K；30% PEG 4K, 0.1M Tris, 0.2M sodium acetate, pH 8.5, EVAPORATION, temperature 277K	分辨率 1.95 Å R-free 0.255
2Z60 Crystal Structure of the T315I Mutant of Abl kinase bound with PPY-A 提交 2007-07-21	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 229–515（287 aa）片段：residues 228-511	突变：T315I	P3Y 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 8.5；277 K；30% PEG 4K, 0.1M Tris, 0.2M Sodium acetate, pH 8.5, EVAPORATION, temperature 277K	分辨率 1.95 Å R-free 0.245
3DK3 Crystal structure of mutant ABL kinase domain in complex with small molecule fragment 提交 2008-06-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 233–514（282 aa）	突变：Y393F, L445P	SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；292 K；1.9M AMMONIUM SULFATE, 150 mM POTASSIUM SODIUM TARTRATE, 100 Mm SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, temperature 292K	分辨率 2.02 Å R-free 0.248
3DK3 Crystal structure of mutant ABL kinase domain in complex with small molecule fragment 提交 2008-06-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 233–514（282 aa）	突变：Y393F, L445P	SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；292 K；1.9M AMMONIUM SULFATE, 150 mM POTASSIUM SODIUM TARTRATE, 100 Mm SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, temperature 292K	分辨率 2.02 Å R-free 0.248
3DK6 Crystal structure of mutant ABL kinase domain in complex with small molecule fragment 提交 2008-06-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 233–514（282 aa）	突变：Y253F, L445P 非标准单体：是（mmCIF未提供具体位点）	SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；292 K；1.95M AMMONIUM SULFATE, 125 mM POTASSIUM SODIUM TARTRATE, 100 mM SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, temperature 292K	分辨率 2.02 Å R-free 0.246
3DK6 Crystal structure of mutant ABL kinase domain in complex with small molecule fragment 提交 2008-06-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 233–514（282 aa）	突变：Y253F, L445P 非标准单体：是（mmCIF未提供具体位点）	SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；292 K；1.95M AMMONIUM SULFATE, 125 mM POTASSIUM SODIUM TARTRATE, 100 mM SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, temperature 292K	分辨率 2.02 Å R-free 0.246
3DK7 Crystal structure of mutant ABL kinase domain in complex with small molecule fragment 提交 2008-06-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 233–505（273 aa）	突变：T315I, L445P 非标准单体：是（mmCIF未提供具体位点）	SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；292 K；1.9M AMMONIUM SULFATE, 150 mM POTASSIUM SODIUM TARTRATE, 100 mM SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, temperature 292K	分辨率 2.01 Å R-free 0.242
3DK7 Crystal structure of mutant ABL kinase domain in complex with small molecule fragment 提交 2008-06-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 233–505（273 aa）	突变：T315I, L445P 非标准单体：是（mmCIF未提供具体位点）	SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.6；292 K；1.9M AMMONIUM SULFATE, 150 mM POTASSIUM SODIUM TARTRATE, 100 mM SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, temperature 292K	分辨率 2.01 Å R-free 0.242
3K5V Structure of Abl kinase in complex with imatinib and GNF-2 提交 2009-10-08	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 229–515（287 aa）片段：Kinase domain (UNP residues 229 to 515)	未记录	STJ 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；0.1 M MES pH 5.6, 0.2 M MgCl2, 18 % PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.74 Å R-free 0.231
3K5V Structure of Abl kinase in complex with imatinib and GNF-2 提交 2009-10-08	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 229–515（287 aa）片段：Kinase domain (UNP residues 229 to 515)	未记录	STJ 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；0.1 M MES pH 5.6, 0.2 M MgCl2, 18 % PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.74 Å R-free 0.231
3KF4 Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template 提交 2009-10-27	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 229–515（287 aa）片段：residues 115-401	未记录	B90 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M TRIS-HCL, pH 8.0, 30% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.240
3KF4 Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template 提交 2009-10-27	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：residues 115-401	未记录	B90 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M TRIS-HCL, pH 8.0, 30% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.240
3KFA Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template 提交 2009-10-27	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 229–515（287 aa）片段：residues 115-401	未记录	B91 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M TRIS-HCL, pH 8.5, 30% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.22 Å R-free 0.201
3KFA Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template 提交 2009-10-27	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：residues 115-401	未记录	B91 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M TRIS-HCL, pH 8.5, 30% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.22 Å R-free 0.201
3MS9 ABL kinase in complex with imatinib and a fragment (FRAG1) in the myristate pocket 提交 2010-04-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 229–515（287 aa）片段：KINASE DOMAIN, residues 229-515	未记录	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 MS9 methyl 2-amino-4-chlorobenzoate × 1 CL CHLORIDE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；protein concentration: 20mg/ml. Crystallisation buffer: 0.1M MES pH 6.5, 0.2M MgCl2, 18.4% PEG4000, VAPOR DIFFUSION, temperature 277K	分辨率 1.80 Å R-free 0.234
3MS9 ABL kinase in complex with imatinib and a fragment (FRAG1) in the myristate pocket 提交 2010-04-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：KINASE DOMAIN, residues 229-515	未记录	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 MS9 methyl 2-amino-4-chlorobenzoate × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；protein concentration: 20mg/ml. Crystallisation buffer: 0.1M MES pH 6.5, 0.2M MgCl2, 18.4% PEG4000, VAPOR DIFFUSION, temperature 277K	分辨率 1.80 Å R-free 0.234
3MSS Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site 提交 2010-04-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 229–515（287 aa）片段：KINASE DOMAIN, residues 229-515	未记录	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 MS7 O-benzyl-N-methyl-L-tyrosinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；Buffer: 0.1M imidazole pH 6.5, 0.2M MgCl2, 2%EG, 13.8% PEG4000, VAPOR DIFFUSION, temperature 277K	分辨率 1.95 Å R-free 0.220
3MSS Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site 提交 2010-04-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：KINASE DOMAIN, residues 229-515	未记录	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 MS7 O-benzyl-N-methyl-L-tyrosinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；Buffer: 0.1M imidazole pH 6.5, 0.2M MgCl2, 2%EG, 13.8% PEG4000, VAPOR DIFFUSION, temperature 277K	分辨率 1.95 Å R-free 0.220
3MSS Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site 提交 2010-04-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 229–515（287 aa）片段：KINASE DOMAIN, residues 229-515	未记录	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 MS7 O-benzyl-N-methyl-L-tyrosinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；Buffer: 0.1M imidazole pH 6.5, 0.2M MgCl2, 2%EG, 13.8% PEG4000, VAPOR DIFFUSION, temperature 277K	分辨率 1.95 Å R-free 0.220
3MSS Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site 提交 2010-04-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 229–515（287 aa）片段：KINASE DOMAIN, residues 229-515	未记录	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 MS7 O-benzyl-N-methyl-L-tyrosinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.5；277 K；Buffer: 0.1M imidazole pH 6.5, 0.2M MgCl2, 2%EG, 13.8% PEG4000, VAPOR DIFFUSION, temperature 277K	分辨率 1.95 Å R-free 0.220
3OXZ Crystal structure of ABL kinase domain bound with a DFG-out inhibitor AP24534 提交 2010-09-22	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 229–511（283 aa）片段：UNP residues 229-511	未记录	0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；30% w/v polyethylene glycol, 0.2 M sodium acetate, 0.1 M Tris-HCl, pH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.20 Å R-free 0.261
3OY3 Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589 提交 2010-09-22	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 229–511（283 aa）片段：UNP residues 229-511	突变：T315I	XY3 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；30% w/v polyethylene glycol, 0.2 M sodium acetate, 0.1 M Trs-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.95 Å R-free 0.266
3OY3 Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589 提交 2010-09-22	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 229–511（283 aa）片段：UNP residues 229-511	突变：T315I	XY3 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；30% w/v polyethylene glycol, 0.2 M sodium acetate, 0.1 M Trs-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.95 Å R-free 0.266
6HD4 ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) 提交 2018-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 229–515（287 aa）片段：KINASE DOMAIN	未记录	GOL GLYCEROL × 1 CL CHLORIDE ION × 1 FYW 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；20.0 % PEG 4000, 0.2 M MGCL2, 0.1 M MES PH 5.6	分辨率 2.03 Å R-free 0.223
6HD4 ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) 提交 2018-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：KINASE DOMAIN	未记录	FYW 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；20.0 % PEG 4000, 0.2 M MGCL2, 0.1 M MES PH 5.6	分辨率 2.03 Å R-free 0.223
6HD6 ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) 提交 2018-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 229–515（287 aa）片段：KINASE DOMAIN	未记录	CL CHLORIDE ION × 1 FYH 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；21.4 % PEG 4000, 0.2 M MGCL2, 0.1 M MES PH 5.6	分辨率 2.30 Å R-free 0.238
6HD6 ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) 提交 2018-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 229–515（287 aa）片段：KINASE DOMAIN	未记录	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；277 K；21.4 % PEG 4000, 0.2 M MGCL2, 0.1 M MES PH 5.6	分辨率 2.30 Å R-free 0.238

共 21 个其他 PDB 条目、41 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	ABL1_MOUSE
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 2–286； UniProt 229–513 作者链 B； PDB构建体 2–286； UniProt 229–513

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	3ik3
沉积日期 deposition_date	2009-08-05
结构标题 title	AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance
关键词 keywords	;Bcr-Abl, CML, T315I, inhibitor, mutation, drug resistance, Alternative splicing, ATP-binding, Cell adhesion, Chromosomal rearrangement, Cytoplasm, Cytoskeleton, Kinase, Lipoprotein, Magnesium, Manganese, Metal-binding, Myristate, Nucleotide-binding, Nucleus, Phosphoprotein, Proto-oncogene, SH2 domain, SH3 domain, Transferase ;; TRANSFERASE
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	29.35 Å
回转半径 Rg (电子) rg_electron	28.76 Å
零角强度 I(0) i0	132154000.00
分子量 molecular_weight	61852.0 kDa
排除体积 excluded_volume	60380 Å³
包络体积 envelope_volume	105940 Å³
水化壳体积 shell_volume	31557 Å³
包络直径 envelope_diameter	113.4 Å
壳层 Rg shell_rg	34.98 Å
包络 Rg envelope_rg	28.68 Å
形状 Rg shape_rg	28.71 Å
总 Rg total_rg	29.29 Å
总原子数 total_atoms	4678
残基数 n_residues	566
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	104.3 Å
Rg (实空间) rg_real	29.43 Å
Rg 误差 (实空间) rg_real_error	1.11 Å
I(0) (实空间) i0_real	1.3220e+08
I(0) 误差 (实空间) i0_real_error	2.0660e+06
Rg (倒空间) rg_reciprocal	29.40 Å
I(0) (倒空间) i0_reciprocal	132200000.0000
解质量估计 total_estimate	0.7834
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	30.9 Å
偏度 Skewness skewness	0.419
峰度 Kurtosis kurtosis	-0.287
角度范围 angular_range	— – 0.2700 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	36660000.0000
实空间数据点数 n_real_points	55
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.760; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.905; Smooth: 0.000

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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	Proto-oncogene tyrosine-protein kinase ABL1
分子量 formula_weight	33254.0 kDa
EC 编号 ec_number	2.7.10.2
突变 mutation	T315I
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	5137

GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKRGT

来源 Source

来源生物 organism	Mus musculus
通用名 common_name	mouse
NCBI 分类编号 ncbi_taxonomy_id	10090
宿主生物 host_organism	Escherichia coli BL21(DE3)

实体 2 Entity 2 non-polymer

描述 description	3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide
分子量 formula_weight	532.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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	459

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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	d3ik3a1
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.144.1.7 — Protein kinases, catalytic subunit

结构域编号 domain_id	d3ik3a2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d3ik3b1
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.144.1.7 — Protein kinases, catalytic subunit

结构域编号 domain_id	d3ik3b2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

CATH v4.4 (4 domains)

结构域编号 domain_id	3ik3A01
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	3ik3A02
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	3ik3B01
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	3ik3B02
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	43.907 Å
晶胞边长 b length_b	131.453 Å
晶胞边长 c length_c	60.200 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	92.87 °
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	1.900 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	—
R_work r_work	0.2160
R_free r_free	0.2580

fit	/app/data/saxs_computation/ik/3ik3/3ik3.fit
pddf	/app/data/pr_computation/ik/3ik3/3ik3.pr.out
profile	/app/data/saxs_computation/ik/3ik3/3ik3.dat