当前蛋白身份：P00520
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差异标签只比较当前检索结果；所有PDB和assembly原始记录仍分别保留。
相关结构差异明细
一行代表一个 PDB 条目中的一个 biological assembly；同一蛋白的多个单体会分别列出。
| PDB 条目 | 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 | 实验环境 | 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 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 3 蛋白异源复合物 异源复合物；蛋白 × 4 PDB 声明：tetrameric（4） 与蛋白数一致 |
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 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 |
| 3IK3 AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance 提交 2009-08-05 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
229–513（285 aa）
|
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 |
| 3IK3 AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance 提交 2009-08-05 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
229–513（285 aa）
|
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 |
| 3K5V Structure of Abl kinase in complex with imatinib and GNF-2 提交 2009-10-08 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
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 |