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3eg1

Crystal structure of the N114Q mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions

Method: X-RAY DIFFRACTION Dmax: 57.5 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Proto-oncogene tyrosine-protein kinase ABL1

Homo sapiens

UniProt P00519

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count Chain A； UniProt 60–121 Chain B； UniProt 60–121 Fragment：SH3 DOMAIN, RESIDUES 60-121 Mutation：N114Q p41 peptide × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 3.5；288 K；2M ammonium sulphate, 0.4 M NaCl, 0.1 M sodium citrate, 10% glycerol, pH 3.5, vapor diffusion, hanging drop, temperature 288K Resolution 1.85 Å R-free 0.248
2 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 60–121 Fragment：SH3 DOMAIN, RESIDUES 60-121 Mutation：N114Q p41 peptide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 3.5；288 K；2M ammonium sulphate, 0.4 M NaCl, 0.1 M sodium citrate, 10% glycerol, pH 3.5, vapor diffusion, hanging drop, temperature 288K Resolution 1.85 Å R-free 0.248
3 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 60–121 Fragment：SH3 DOMAIN, RESIDUES 60-121 Mutation：N114Q p41 peptide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 3.5；288 K；2M ammonium sulphate, 0.4 M NaCl, 0.1 M sodium citrate, 10% glycerol, pH 3.5, vapor diffusion, hanging drop, temperature 288K Resolution 1.85 Å R-free 0.248

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 3EG1 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1AB2 THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE SRC HOMOLOGY 2 DOMAIN OF C-ABL Deposited 1993-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 120–220（101 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR mmCIF provides none of the parsed conditions Resolution not provided
1AWO THE SOLUTION NMR STRUCTURE OF ABL SH3 AND ITS RELATIONSHIP TO SH2 IN THE SH(32) CONSTRUCT, 20 STRUCTURES Deposited 1997-10-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 65–119（55 aa） Fragment：SRC-HOMOLOGY 3 (SH3) DOMAIN
Mutation：N64S, N120S No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.5；298 K
Resolution not provided
1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 64–121（58 aa） Fragment：SH3 DOMAIN
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
Resolution 1.65 Å R-free 0.266
1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 64–121（58 aa） Fragment：SH3 DOMAIN
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
Resolution 1.65 Å R-free 0.266
1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 64–121（58 aa） Fragment：SH3 DOMAIN
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
Resolution 1.65 Å R-free 0.266
1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain G 64–121（58 aa） Fragment：SH3 DOMAIN
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
Resolution 1.65 Å R-free 0.266
1JU5 Ternary complex of an Crk SH2 domain, Crk-derived phophopeptide, and Abl SH3 domain by NMR spectroscopy Deposited 2001-08-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 62–122（61 aa） Fragment：Abl SH3 domain
Mutation：L122K No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.8；303 K；Ionic strength (raw mmCIF value) 50mM sodium phosphate；Pressure ambient
NMR sample composition 0.6-1.5mM Crk SH2 domain U-15N, 13C; 50mM sodium phosphate pH6.8, 0.02% sodium azide | 90% H2O/10% D2O
Resolution not provided
1OPL Structural basis for the auto-inhibition of c-Abl tyrosine kinase Deposited 2003-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–531（531 aa） Fragment：N-terminal 531 residues (MYR-SH3-SH2-Kinase domain)
Mutation：D382N, K29R, E29D MYR MYRISTIC ACID × 1 P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.8 M ammonium tartrate , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.42 Å R-free 0.315
1OPL Structural basis for the auto-inhibition of c-Abl tyrosine kinase Deposited 2003-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–531（531 aa） Fragment：N-terminal 531 residues (MYR-SH3-SH2-Kinase domain)
Mutation：D382N, K29R, E29D P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.8 M ammonium tartrate , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.42 Å R-free 0.315
1OPL Structural basis for the auto-inhibition of c-Abl tyrosine kinase Deposited 2003-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–531（531 aa） Fragment：N-terminal 531 residues (MYR-SH3-SH2-Kinase domain)
Mutation：D382N, K29R, E29D MYR MYRISTIC ACID × 2 P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.8 M ammonium tartrate , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.42 Å R-free 0.315
1ZZP Solution structure of the F-actin binding domain of Bcr-Abl/c-Abl Deposited 2005-06-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1007–1130（124 aa） Fragment：F-actin binding domain (residues 1007-1130)
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.3；295 K；Ionic strength (raw mmCIF value) 20mM sodium phosphate, 150mM NaCl, 0.02% (w/v) NaN3；Pressure ambient
NMR measurement conditions pH 6.3；295 K；Ionic strength (raw mmCIF value) 20mM sodium phosphate, 150mM NaCl, 0.02% (w/v) NaN3；Pressure ambient
NMR sample composition 1mM U-15N,13C Bcr-Abl/c-Abl FABD, 20mM phosphate buffer, 100mM NaCl, 0.02% NaN3, 5mM DTT, 90% H2O, 10% D2O | 90% H2O/10% D2O
NMR sample composition 1mM U-15N,13C Bcr-Abl/c-Abl FABD, 20mM phosphate buffer, 100mM NaCl, 0.02% NaN3, 5mM DTT, 100% D2O | 100% D2O
Resolution not provided
2ABL SH3-SH2 DOMAIN FRAGMENT OF HUMAN BCR-ABL TYROSINE KINASE Deposited 1996-11-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 57–218（162 aa） Fragment：SH3-SH2 DOMAIN FRAGMENT
Mutation：INS(M76) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 2.50 Å R-free 0.270
2E2B Crystal structure of the c-Abl kinase domain in complex with INNO-406 Deposited 2006-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–515（287 aa） Fragment：kinase domain
Not recorded 406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.1M MES, 25% PEG 4000, 0.3M magnesium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.20 Å R-free 0.270
2E2B Crystal structure of the c-Abl kinase domain in complex with INNO-406 Deposited 2006-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–515（287 aa） Fragment：kinase domain
Not recorded 406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.1M MES, 25% PEG 4000, 0.3M magnesium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.20 Å R-free 0.270
2G1T A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 229–512（284 aa） Fragment：Kinase Domain
Not recorded MG MAGNESIUM ION × 1 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.2M Sodium Acetate, 100mM Sodium Cacodylate pH 6.5, 25% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.80 Å R-free 0.244
2G1T A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 229–512（284 aa） Fragment：Kinase Domain
Not recorded MG MAGNESIUM ION × 1 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.2M Sodium Acetate, 100mM Sodium Cacodylate pH 6.5, 25% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.80 Å R-free 0.244
2G1T A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 229–512（284 aa） Fragment：Kinase Domain
Not recorded MG MAGNESIUM ION × 1 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.2M Sodium Acetate, 100mM Sodium Cacodylate pH 6.5, 25% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.80 Å R-free 0.244
2G1T A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 229–512（284 aa） Fragment：Kinase Domain
Not recorded MG MAGNESIUM ION × 1 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.2M Sodium Acetate, 100mM Sodium Cacodylate pH 6.5, 25% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.80 Å R-free 0.244
2G2F A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 229–512（284 aa） Fragment：Abl Kinase Domain
Mutation：H396P 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1M Bis-Tris pH 5.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.70 Å R-free 0.286
2G2F A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–512（284 aa） Fragment：Abl Kinase Domain
Mutation：H396P AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1M Bis-Tris pH 5.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.70 Å R-free 0.286
2G2H A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Mutation：H396P P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3.5；291 K；0.1M citric acid pH 3.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.00 Å R-free 0.213
2G2H A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Mutation：H396P P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3.5；291 K；0.1M citric acid pH 3.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.00 Å R-free 0.213
2G2I A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Mutation：H396P ADP ADENOSINE-5'-DIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；2M sodium malonate , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 3.12 Å R-free 0.308
2G2I A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Mutation：H396P ADP ADENOSINE-5'-DIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；2M sodium malonate , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 3.12 Å R-free 0.308
2G2I A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Chain B 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Mutation：H396P Mutation：H396P ADP ADENOSINE-5'-DIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；2M sodium malonate , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 3.12 Å R-free 0.308
2G2I A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain Deposited 2006-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Chain B 229–512（284 aa） Fragment：Abl Tyrosine Kinase Domain
Mutation：H396P Mutation：H396P ADP ADENOSINE-5'-DIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；2M sodium malonate , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 3.12 Å R-free 0.308
2GQG X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Deposited 2006-04-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa） Fragment：kinase domain, residues 229-500
Non-standard monomer：Yes (specific site not provided by mmCIF) 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；22% w/v PEG3350, 0.2 M MgSO4, 0.1 M MES buffer, pH 6.5, vapor diffusion, hanging drop, temperature 293K
Resolution 2.40 Å R-free 0.273
2GQG X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Deposited 2006-04-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa） Fragment：kinase domain, residues 229-500
Non-standard monomer：Yes (specific site not provided by mmCIF) 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；22% w/v PEG3350, 0.2 M MgSO4, 0.1 M MES buffer, pH 6.5, vapor diffusion, hanging drop, temperature 293K
Resolution 2.40 Å R-free 0.273
2HIW Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor Deposited 2006-06-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 230–512（283 aa） Fragment：kinase catalytic domain
Not recorded 7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；298 K；18-20% PEG4000, 100mM MES pH5.5, 200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 5.50
Resolution 2.20 Å R-free 0.309
2HIW Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor Deposited 2006-06-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 230–512（283 aa） Fragment：kinase catalytic domain
Not recorded 7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；298 K；18-20% PEG4000, 100mM MES pH5.5, 200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 5.50
Resolution 2.20 Å R-free 0.309
2HYY Human Abl kinase domain in complex with imatinib (STI571, Glivec) Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 228–500（273 aa）
Not recorded 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 crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；16 % PEG 8000, 1M MES pH 6.75, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.267
2HYY Human Abl kinase domain in complex with imatinib (STI571, Glivec) Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 228–500（273 aa）
Not recorded 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 crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；16 % PEG 8000, 1M MES pH 6.75, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.267
2HYY Human Abl kinase domain in complex with imatinib (STI571, Glivec) Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 228–500（273 aa）
Not recorded 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 crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；16 % PEG 8000, 1M MES pH 6.75, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.267
2HYY Human Abl kinase domain in complex with imatinib (STI571, Glivec) Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 228–500（273 aa）
Not recorded 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 crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；16 % PEG 8000, 1M MES pH 6.75, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.267
2HZ0 Abl kinase domain in complex with NVP-AEG082 Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 228–497（270 aa）
Not recorded GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28 % PEG 4000, 0.1 M Tris.HCl pH 8.0, 0.2 M NaAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.256
2HZ0 Abl kinase domain in complex with NVP-AEG082 Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 228–497（270 aa）
Not recorded GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28 % PEG 4000, 0.1 M Tris.HCl pH 8.0, 0.2 M NaAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.256
2HZ4 Abl kinase domain unligated and in complex with tetrahydrostaurosporine Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 228–500（273 aa）
Not recorded 4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；12 % PEG 8000, 0.1 M HEPES pH 7.5, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.285
2HZ4 Abl kinase domain unligated and in complex with tetrahydrostaurosporine Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 228–500（273 aa）
Not recorded 4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；12 % PEG 8000, 0.1 M HEPES pH 7.5, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.285
2HZ4 Abl kinase domain unligated and in complex with tetrahydrostaurosporine Deposited 2006-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 228–500（273 aa）
Not recorded 4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；12 % PEG 8000, 0.1 M HEPES pH 7.5, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.285
2HZI Abl kinase domain in complex with PD180970 Deposited 2006-08-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa）
Not recorded JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.9 M NaAcetate, 0.1 M NaCacodylate pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.70 Å R-free 0.204
2HZI Abl kinase domain in complex with PD180970 Deposited 2006-08-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa）
Not recorded JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.9 M NaAcetate, 0.1 M NaCacodylate pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.70 Å R-free 0.204
2O88 Crystal structure of the N114A mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions Deposited 2006-12-12 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 64–121（58 aa） Fragment：SH3 domain, residues 64-121
Mutation：N114A SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Capillary counter diffusion；pH 7；293 K；Ammoniun sulphate, pH 7, Capillary counter diffusion, temperature 293K
Resolution 1.75 Å R-free 0.213
2O88 Crystal structure of the N114A mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions Deposited 2006-12-12 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 64–121（58 aa） Fragment：SH3 domain, residues 64-121
Mutation：N114A SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Capillary counter diffusion；pH 7；293 K；Ammoniun sulphate, pH 7, Capillary counter diffusion, temperature 293K
Resolution 1.75 Å R-free 0.213
2V7A Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358 Deposited 2007-07-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–512（284 aa） Fragment：KINASE DOMAIN, RESIDUES 229-512
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) 627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 20% PEG 4000 ,1M HEPES PH 7.0, 0.1 M MGCL2,
Resolution 2.50 Å R-free 0.246
2V7A Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358 Deposited 2007-07-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–512（284 aa） Fragment：KINASE DOMAIN, RESIDUES 229-512
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) 627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 20% PEG 4000 ,1M HEPES PH 7.0, 0.1 M MGCL2,
Resolution 2.50 Å R-free 0.246
3CS9 Human ABL kinase in complex with nilotinib Deposited 2008-04-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa） Fragment：KINASE DOMAIN (UNP residues 229-500)
Not recorded NIL Nilotinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；10.5 % PEG 5000 MME, 0.1 M MES pH 5.5, 0.05 ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.21 Å R-free 0.242
3CS9 Human ABL kinase in complex with nilotinib Deposited 2008-04-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa） Fragment：KINASE DOMAIN (UNP residues 229-500)
Not recorded NIL Nilotinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；10.5 % PEG 5000 MME, 0.1 M MES pH 5.5, 0.05 ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.21 Å R-free 0.242
3CS9 Human ABL kinase in complex with nilotinib Deposited 2008-04-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 229–500（272 aa） Fragment：KINASE DOMAIN (UNP residues 229-500)
Not recorded NIL Nilotinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；10.5 % PEG 5000 MME, 0.1 M MES pH 5.5, 0.05 ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.21 Å R-free 0.242
3CS9 Human ABL kinase in complex with nilotinib Deposited 2008-04-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 229–500（272 aa） Fragment：KINASE DOMAIN (UNP residues 229-500)
Not recorded NIL Nilotinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；10.5 % PEG 5000 MME, 0.1 M MES pH 5.5, 0.05 ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.21 Å R-free 0.242
3EG0 Crystal structure of the N114T mutant of ABL-SH3 domain Deposited 2008-09-10 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 DOMAIN, RESIDUES 60-121
Mutation：N114T GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；288 K；2M ammonium sulphate, 5% PEG300, 10% glycerol, and 0.1 M of buffer solution, pH 7, vapor diffusion, hanging drop, temperature 288K
Resolution 2.30 Å R-free 0.283
3EG2 Crystal structure of the N114Q mutant of ABL-SH3 domain Deposited 2008-09-10 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 DOMAIN, RESIDUES 60-121
Mutation：N114Q GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3；288 K；2M ammonium sulphate, 5% PEG300, 10% glycerol, and 0.1 M of buffer solution, vapor diffusion, hanging drop, temperature 288K
Resolution 1.80 Å R-free 0.268
3EG3 Crystal structure of the N114A mutant of ABL-SH3 domain Deposited 2008-09-10 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 DOMAIN, RESIDUES 60-121
Mutation：N114A GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3；288 K；2M ammonium sulphate, 5% PEG300, 10% glycerol, and 0.1 M of buffer solution, vapor diffusion, hanging drop, temperature 288K
Resolution 1.40 Å R-free 0.240
3EGU Crystal structure of the N114A mutant of ABL-SH3 domain Deposited 2008-09-11 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 DOMAIN, RESIDUES 60-121
Mutation：N114A SO4 SULFATE ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；288 K；2M ammonium sulphate, 5% PEG300, 10% glycerol, and 0.1 M of buffer solution, pH 7, vapor diffusion, hanging drop, temperature 288K
Resolution 2.25 Å R-free 0.267
3K2M Crystal Structure of Monobody HA4/Abl1 SH2 Domain Complex Deposited 2009-09-30 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 121–232（112 aa） Fragment：SH2 Domain (UNP residues 121-232)
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% PEG 4000, 0.2M sodium acetate trihydrate, 0.1M Tris hydrochloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.75 Å R-free 0.221
3K2M Crystal Structure of Monobody HA4/Abl1 SH2 Domain Complex Deposited 2009-09-30 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 121–232（112 aa） Fragment：SH2 Domain (UNP residues 121-232)
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% PEG 4000, 0.2M sodium acetate trihydrate, 0.1M Tris hydrochloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.75 Å R-free 0.221
3PYY Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site Deposited 2010-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–512（284 aa） Fragment：UNP residues 266-549
Not recorded SO4 SULFATE ION × 2 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 3YY (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；20 mgs/ml protein in 20 mM Tris-HCl, pH 8.0, 100 mM NaCl, 3 mM DTT and 5% (v/v) glycerol. Reservoir with 0.4 M ammonium phosphate. Cryo w/ 15%-30% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.85 Å R-free 0.204
3PYY Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site Deposited 2010-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–512（284 aa） Fragment：UNP residues 266-549
Not recorded SO4 SULFATE ION × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 3YY (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione × 1 2PE NONAETHYLENE GLYCOL × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；20 mgs/ml protein in 20 mM Tris-HCl, pH 8.0, 100 mM NaCl, 3 mM DTT and 5% (v/v) glycerol. Reservoir with 0.4 M ammonium phosphate. Cryo w/ 15%-30% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.85 Å R-free 0.204
3QRI The crystal structure of human abl1 kinase domain in complex with DCC-2036 Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Not recorded NA SODIUM ION × 2 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；290 K；32% PEG 3000, 100MM TRIS PH 8.2, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Resolution 2.10 Å R-free 0.272
3QRI The crystal structure of human abl1 kinase domain in complex with DCC-2036 Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Not recorded 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；290 K；32% PEG 3000, 100MM TRIS PH 8.2, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Resolution 2.10 Å R-free 0.272
3QRI The crystal structure of human abl1 kinase domain in complex with DCC-2036 Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Chain B 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Not recorded NA SODIUM ION × 2 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；290 K；32% PEG 3000, 100MM TRIS PH 8.2, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Resolution 2.10 Å R-free 0.272
3QRJ The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036 Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Mutation：T315I 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.1；290 K；29% PEG 3350, 100MM BISTRIS PH 7.1, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Resolution 1.82 Å R-free 0.286
3QRJ The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036 Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Mutation：T315I 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.1；290 K；29% PEG 3350, 100MM BISTRIS PH 7.1, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Resolution 1.82 Å R-free 0.286
3QRJ The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036 Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Chain B 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Mutation：T315I Mutation：T315I 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.1；290 K；29% PEG 3350, 100MM BISTRIS PH 7.1, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Resolution 1.82 Å R-free 0.286
3QRK The crystal structure of human abl1 kinase domain in complex with DP-987 Deposited 2011-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–499（271 aa） Fragment：Kinase domain, UNP residues 229-499
Not recorded 9DP (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；290 K；32% PEG 3000, 100MM TRIS PH 8.2, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Resolution 2.30 Å R-free 0.281
3T04 Crystal structure of monobody 7c12/abl1 sh2 domain complex Deposited 2011-07-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 112–232（121 aa） Fragment：SH2 DOMAIN (UNP RESIDUES 112-232)
Not recorded GOL GLYCEROL × 4 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；0.2M MG(NO3)2, 100MM LICL, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 292K, pH 6.0
Resolution 2.10 Å R-free 0.251
3T04 Crystal structure of monobody 7c12/abl1 sh2 domain complex Deposited 2011-07-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 112–232（121 aa） Fragment：SH2 DOMAIN (UNP RESIDUES 112-232)
Not recorded GOL GLYCEROL × 4 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；0.2M MG(NO3)2, 100MM LICL, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 292K, pH 6.0
Resolution 2.10 Å R-free 0.251
3T04 Crystal structure of monobody 7c12/abl1 sh2 domain complex Deposited 2011-07-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 112–232（121 aa） Fragment：SH2 DOMAIN (UNP RESIDUES 112-232)
Not recorded GOL GLYCEROL × 4 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；0.2M MG(NO3)2, 100MM LICL, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 292K, pH 6.0
Resolution 2.10 Å R-free 0.251
3UE4 Structural and spectroscopic analysis of the kinase inhibitor bosutinib binding to the Abl tyrosine kinase domain Deposited 2011-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–512（284 aa）
Not recorded DB8 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.1M Ammonium Acetate 0.1M BisTris pH 5.5 11% PEG 10K, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.42 Å R-free 0.249
3UE4 Structural and spectroscopic analysis of the kinase inhibitor bosutinib binding to the Abl tyrosine kinase domain Deposited 2011-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–512（284 aa）
Not recorded DB8 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.1M Ammonium Acetate 0.1M BisTris pH 5.5 11% PEG 10K, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.42 Å R-free 0.249
3UYO Crystal structure of monobody SH13/ABL1 SH2 domain complex Deposited 2011-12-06 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 112–232（121 aa） Fragment：SH2 domain, UNP residues 112-232
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；0.2M MGCL2, 0.1M BIS-TRIS PH 5.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 292K
Resolution 1.83 Å R-free 0.237
4J9B Crystal structure of the Abl-SH3 domain H59Q-N96T mutant Deposited 2013-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：H59Q, N96T PEG DI(HYDROXYETHYL)ETHER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；1.6 M AMS, 5% PEG 200,10% Glycerol, 40 mM LiSO4, 0.1 M AcONa , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.70 Å R-free 0.213
4J9C Crystal structure of the Abl-SH3 domain H59Q-N96T mutant complexed with the designed high-affinity peptide ligand P17 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：H59Q, N96T PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；1.5 M AMS, 5% PEG 200, 20 mM LiCl, 0.1 M AcONa , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.05 Å R-free 0.162
4J9D Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high affinity peptide P0 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：N114A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；2M Ammonium sulphate, 5% PEG200, 0.05M MgCl2, 0.1M Mes , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.50 Å R-free 0.183
4J9D Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high affinity peptide P0 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：N114A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；2M Ammonium sulphate, 5% PEG200, 0.05M MgCl2, 0.1M Mes , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.50 Å R-free 0.183
4J9D Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high affinity peptide P0 Deposited 2013-02-16 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：N114A SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；2M Ammonium sulphate, 5% PEG200, 0.05M MgCl2, 0.1M Mes , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.50 Å R-free 0.183
4J9E Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high affinity peptide P17 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：N114A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2M Ammonium sulphate, 5% PEG300 , 0.05M LiCl, 0.1M Hepes , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.40 Å R-free 0.192
4J9E Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high affinity peptide P17 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：N114A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2M Ammonium sulphate, 5% PEG300 , 0.05M LiCl, 0.1M Hepes , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.40 Å R-free 0.192
4J9E Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high affinity peptide P17 Deposited 2013-02-16 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Mutation：N114A SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2M Ammonium sulphate, 5% PEG300 , 0.05M LiCl, 0.1M Hepes , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.40 Å R-free 0.192
4J9F Crystal structure of the Abl-SH3 domain complexed with the high affinity peptide P0 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；2M Ammonium sulphate, 5% PEG300, 0.05M Litium Formate, 10 % glycerol, 0.1M MOPS , pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.09 Å R-free 0.169
4J9F Crystal structure of the Abl-SH3 domain complexed with the high affinity peptide P0 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；2M Ammonium sulphate, 5% PEG300, 0.05M Litium Formate, 10 % glycerol, 0.1M MOPS , pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.09 Å R-free 0.169
4J9F Crystal structure of the Abl-SH3 domain complexed with the high affinity peptide P0 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded SO4 SULFATE ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；2M Ammonium sulphate, 5% PEG300, 0.05M Litium Formate, 10 % glycerol, 0.1M MOPS , pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.09 Å R-free 0.169
4J9G Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH7 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2M ammonium sulphate, 50 mM Litium Formiate, 10% glicerol, and 0.1 M MOPS , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.80 Å R-free 0.244
4J9G Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH7 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2M ammonium sulphate, 50 mM Litium Formiate, 10% glicerol, and 0.1 M MOPS , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.80 Å R-free 0.244
4J9G Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH7 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded SO4 SULFATE ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；2M ammonium sulphate, 50 mM Litium Formiate, 10% glicerol, and 0.1 M MOPS , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.80 Å R-free 0.244
4J9H Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 60–121（62 aa） Fragment：SH3 domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K
Resolution 1.70 Å R-free 0.209
4J9H Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 60–121（62 aa） Fragment：SH3 domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K
Resolution 1.70 Å R-free 0.209
4J9H Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 60–121（62 aa） Fragment：SH3 domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K
Resolution 1.70 Å R-free 0.209
4J9H Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 60–121（62 aa） Fragment：SH3 domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K
Resolution 1.70 Å R-free 0.209
4J9H Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8 Deposited 2013-02-16 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 60–121（62 aa） Fragment：SH3 domain
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K
Resolution 1.70 Å R-free 0.209
4J9H Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 60–121（62 aa） Fragment：SH3 domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K
Resolution 1.70 Å R-free 0.209
4J9I Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P17 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；2.8 M ammonium sulphate, 5% PEG300, 0.1 M LiCl, 0.1 M Hepes, capillary, pH 7, LIQUID DIFFUSION, temperature 298K
Resolution 2.20 Å R-free 0.233
4J9I Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P17 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；2.8 M ammonium sulphate, 5% PEG300, 0.1 M LiCl, 0.1 M Hepes, capillary, pH 7, LIQUID DIFFUSION, temperature 298K
Resolution 2.20 Å R-free 0.233
4J9I Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P17 Deposited 2013-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 60–121（62 aa） Fragment：SH3 domain (unp residues 60-121)
Not recorded GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；2.8 M ammonium sulphate, 5% PEG300, 0.1 M LiCl, 0.1 M Hepes, capillary, pH 7, LIQUID DIFFUSION, temperature 298K
Resolution 2.20 Å R-free 0.233
4JJB Crystal structure of the Abl-SH3 domain at pH3 Deposited 2013-03-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 domain, UNP residues 60-121
Not recorded PEG DI(HYDROXYETHYL)ETHER × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions capillary counterdiffusion；pH 3；298 K；3M ammonium sulphate, 5% PEG 200, 0.05M glycine, capillary counterdiffusion, temperature 298K
Resolution 1.65 Å R-free 0.225
4JJC Crystal structure of the Abl-SH3 domain at pH5 Deposited 2013-03-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 domain, UNP residues 60-121
Not recorded PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions capillary counterdiffusion；pH 5；298 K；1.5M ammonium sulphate, 5% PEG 300, 0.1M acetate, capillary counterdiffusion, temperature 298K
Resolution 1.60 Å R-free 0.218
4JJD Crystal structure of the N114A Abl-SH3 domain mutant at pH4 Deposited 2013-03-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 60–121（62 aa） Fragment：SH3 domain, UNP residues 60-121
Mutation：N114A PEG DI(HYDROXYETHYL)ETHER × 1 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；298 K；1.5M ammonium sulphate, 5% PEG 300, 10% Glycerol, 0.1M sodium acetate, pH 4, vapor diffusion, hanging drop, temperature 298K
Resolution 1.60 Å R-free 0.218
4TWP The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib Deposited 2014-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 233–503（271 aa） Fragment：UNP residues 252-522
Mutation：T315I AXI AXITINIB × 1 NI NICKEL (II) ION × 2 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；286.15 K；0.1 M HEPES (pH 7.00) 15.0 %w/v PEG 3350 0.01 M Magnesium chloride hexahydrate 0.0050 M Nickel(II) chloride hexahydrate 5.0 %v/v Glycerol
Resolution 2.40 Å R-free 0.241
4TWP The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib Deposited 2014-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 233–503（271 aa） Fragment：UNP residues 252-522
Mutation：T315I AXI AXITINIB × 1 NI NICKEL (II) ION × 2 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；286.15 K；0.1 M HEPES (pH 7.00) 15.0 %w/v PEG 3350 0.01 M Magnesium chloride hexahydrate 0.0050 M Nickel(II) chloride hexahydrate 5.0 %v/v Glycerol
Resolution 2.40 Å R-free 0.241
4WA9 The crystal structure of human abl1 wild type kinase domain in complex with axitinib Deposited 2014-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 246–512（267 aa） Fragment：UNP residues 246-512
Not recorded AXI AXITINIB × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；294.15 K；0.1 M Ammonium Chloride 20.0 %w/v PEG 3350 5.0 %v/v Ethylene glycol
Resolution 2.20 Å R-free 0.212
4WA9 The crystal structure of human abl1 wild type kinase domain in complex with axitinib Deposited 2014-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 246–512（267 aa） Fragment：UNP residues 246-512
Not recorded AXI AXITINIB × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；294.15 K；0.1 M Ammonium Chloride 20.0 %w/v PEG 3350 5.0 %v/v Ethylene glycol
Resolution 2.20 Å R-free 0.212
4XEY Crystal structure of an SH2-kinase domain construct of c-Abl tyrosine kinase Deposited 2014-12-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 119–515（397 aa） Fragment：UNP residues 119-515
Not recorded 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1M sodium citrate, 8% PEG 8000
Resolution 2.89 Å R-free 0.259
4XEY Crystal structure of an SH2-kinase domain construct of c-Abl tyrosine kinase Deposited 2014-12-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 119–515（397 aa） Fragment：UNP residues 119-515
Not recorded 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.1M sodium citrate, 8% PEG 8000
Resolution 2.89 Å R-free 0.259
4YC8 C-Helix-Out Binding of Dasatinib Analog to c-Abl Kinase Deposited 2015-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 248–531（284 aa） Fragment：UNP residues 248-531
Not recorded 4B7 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M MES pH 6.5, 22% PEG 3350, 100 mM NaOAc
Resolution 2.90 Å R-free 0.240
4YC8 C-Helix-Out Binding of Dasatinib Analog to c-Abl Kinase Deposited 2015-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 248–531（284 aa） Fragment：UNP residues 248-531
Not recorded 4B7 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M MES pH 6.5, 22% PEG 3350, 100 mM NaOAc
Resolution 2.90 Å R-free 0.240
4ZOG VX-680/MK-0457 binds to human ABL1 also in inactive DFG conformations. Deposited 2015-05-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–511（283 aa） Fragment：UNP residues 229-511
Not recorded VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE × 1 MXE 2-METHOXYETHANOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.6；277 K；PEG MME2000 (31% w/v), MES (100 mM, pH 6.5) and sodium acetate (260mM).
Resolution 2.30 Å R-free 0.233
4ZOG VX-680/MK-0457 binds to human ABL1 also in inactive DFG conformations. Deposited 2015-05-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–511（283 aa） Fragment：UNP residues 229-511
Not recorded VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.6；277 K；PEG MME2000 (31% w/v), MES (100 mM, pH 6.5) and sodium acetate (260mM).
Resolution 2.30 Å R-free 0.233
5DC0 CRYSTAL STRUCTURE OF MONOBODY GG3/ABL1 SH2 DOMAIN COMPLEX Deposited 2015-08-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 131–251（121 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；0.1M sodium tartrate pH=8 and 25% w/v polyethylene glycol 3350
Resolution 2.23 Å R-free 0.244
5DC4 CRYSTAL STRUCTURE OF MONOBODY AS25/ABL1 SH2 DOMAIN COMPLEX, CRYSTAL A Deposited 2015-08-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 131–251（121 aa）
Not recorded GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.83；291 K；0.1M Imidazole pH 7.83 and 3.5M NaCl
Resolution 1.48 Å R-free 0.190
5DC9 CRYSTAL STRUCTURE OF MONOBODY AS25/ABL1 SH2 DOMAIN COMPLEX, CRYSTAL B Deposited 2015-08-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 131–251（121 aa）
Not recorded GOL GLYCEROL × 5 IMD IMIDAZOLE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；0.1M Imidazole pH 8.5 and 3.4M NaCl
Resolution 1.56 Å R-free 0.171
5HU9 Crystal structure of ABL1 in complex with CHMFL-074 Deposited 2016-01-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa） Fragment：UNP residues 229-500
Not recorded 66K 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide × 2 EDO 1,2-ETHANEDIOL × 12 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M Potassium thiocyanate, 28% PEG2000
Resolution 1.53 Å R-free 0.196
5MO4 ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib Deposited 2016-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 27–515（489 aa）
Mutation：T334I D382N NIL Nilotinib × 1 AY7 asciminib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；Reservoir: 18 % (W/V) PEG 3350, 0.2 M POTASSIUM FORMATE, 0.1 M TRIS PH 7.5 Protein: 35.7 MG/ML 20 MM TRIS PH 8, 200 MM NACL, 2 MM TCEP Protocol: 0.6 UL protein solution plus 0.6 UL reservoir solution
Resolution 2.17 Å R-free 0.217
5NP2 Abl1 SH3 pTyr89/134 Deposited 2017-04-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 64–120（57 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.8 M sodium citrate, 0.1 M sodium cacodylate
Resolution 1.60 Å R-free 0.222
5NP2 Abl1 SH3 pTyr89/134 Deposited 2017-04-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 64–120（57 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.8 M sodium citrate, 0.1 M sodium cacodylate
Resolution 1.60 Å R-free 0.222
5OAZ Crystal structure of the Abl-SH3 domain at pH 7.5 Deposited 2017-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 79–140（62 aa） Fragment：SH3 DOMAIN
Not recorded PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；1.65 M Ammonium sulphate, 0.1 M Hepes and 6% PEG 300
Resolution 1.03 Å R-free 0.163
5OAZ Crystal structure of the Abl-SH3 domain at pH 7.5 Deposited 2017-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 79–140（62 aa） Fragment：SH3 DOMAIN
Not recorded PEG DI(HYDROXYETHYL)ETHER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；1.65 M Ammonium sulphate, 0.1 M Hepes and 6% PEG 300
Resolution 1.03 Å R-free 0.163
6AMV Abl 1b Regulatory Module 'inhibiting state' Deposited 2017-08-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–255（255 aa） Fragment：residues 1-255
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 0.2；Pressure 1
NMR sample composition 0.3 mM [U-99% 13C; U-99% 15N] Abl1b, 20 mM potassium phosphate, 5 mM beta-mercaptoethanol, 100 mM potassium chloride, 0.05 % sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
6AMW Abl1b Regulatory Module 'Activating' conformation Deposited 2017-08-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–255（255 aa） Fragment：residues 1-255
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 120；Pressure 1
NMR sample composition 0.3 mM [U-99% 13C; U-99% 15N] Abl1b, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.05 % sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
6BL8 Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models Deposited 2017-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 233–504（272 aa） Fragment：UNP residues 233-504
Not recorded PVB PURVALANOL B × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；295 K；100 mM sodium citrate, pH 5.6, 1850 mM ammonium sulfate, 140 mM potassium sodium tartrate
Resolution 2.50 Å R-free 0.204
6BL8 Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models Deposited 2017-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 233–504（272 aa） Fragment：UNP residues 233-504
Not recorded PVB PURVALANOL B × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；295 K；100 mM sodium citrate, pH 5.6, 1850 mM ammonium sulfate, 140 mM potassium sodium tartrate
Resolution 2.50 Å R-free 0.204
6NPE C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide Deposited 2019-01-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 229–512（284 aa）
Chain B 229–512（284 aa）
Not recorded SO4 SULFATE ION × 4 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 2 KWD 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide × 2 2PE NONAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；20 mM Tris-HCl [pH 8.0] 100 mM NaCl 3 mM DTT, and 5% (v/v) glycerol. 1-3 % PEG300, 2M AmSO4 Cryo: 20% glycerol
Resolution 2.15 Å R-free 0.212
6NPU C-abl Kinase domain with the activator(cmpd29), N-(1-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)acetamide Deposited 2019-01-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 229–512（284 aa）
Chain B 229–512（284 aa）
Not recorded STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 2 KWV ~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide × 2 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 2PE NONAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；1 - 3 % PEG 400 2M AmSO4 0.1 HEPES pH 7.5 cryo: 20% Glycerol
Resolution 2.33 Å R-free 0.234
6NPV C-abl Kinase domain with the activator(cmpd51), N-(1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl)isonicotinamide Deposited 2019-01-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–512（284 aa）
Not recorded SO4 SULFATE ION × 1 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 KWP ~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；1 - 3 % PEG 400 0.1 HEPES pH 7.5 2M AmSO4
Resolution 1.86 Å R-free 0.207
6NPV C-abl Kinase domain with the activator(cmpd51), N-(1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl)isonicotinamide Deposited 2019-01-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–512（284 aa）
Not recorded SO4 SULFATE ION × 2 STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 KWP ~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide × 1 GOL GLYCEROL × 2 2PE NONAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；1 - 3 % PEG 400 0.1 HEPES pH 7.5 2M AmSO4
Resolution 1.86 Å R-free 0.207
6XR6 Abl 1b isoform active state Deposited 2020-07-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–515（287 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.1；283 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition 250 uM [U-15N] Abl 1b isoform (Active), 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM b-mercaptoethanol, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 250 uM [U-100% 13C; U-100% 15N; U-100% 2H] Abl 1b isoform (Active), 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM b-mercaptoethanol, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
6XR7 Abl isoform 1b inactive1 state Deposited 2020-07-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–515（287 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；283 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition 250 uM U-15N U-2H U-1H13C ILVMAT CH3 and Phe HE12-CE12 Abl M309L/H415P Variant, 5 mM beta-mercaptoethanol, 25 mM sodium phosphate, 75 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 250 uM U-15N U-2H U-1H13C ILVMAT CH3 and Phe HE12-CE12 Abl M309L/H415P, 5 mM beta-mercaptoethanol, 25 mM sodium phosphate, 75 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
6XRG Abl 1b isoform inactive2 state Deposited 2020-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–515（287 aa）
Mutation：G269E, M309L, T408Y No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.7；283 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition 250 uM [U-100% 13C; U-100% 15N; U-100% 2H] Abl 1b G269E/M309L/T408Y variant, 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM beta-mercaptoethanol, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 250 uM N-ILVMAT-FY Abl 1b G269E/M309L/T408Y variant, 25 mM sodium phosphate, 75 mM sodium chloride, 2.5 mM beta-mercaptoethanol, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
7CC2 Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors Deposited 2020-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–510（282 aa）
Not recorded FVC [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277.15 K；7 % w/v Polyethylene glycol 8000, 100 mM MES pH 6.5, 20 % v/v Ethylene glycol
Resolution 2.72 Å R-free 0.242
7CC2 Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors Deposited 2020-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–510（282 aa）
Not recorded FVC [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277.15 K；7 % w/v Polyethylene glycol 8000, 100 mM MES pH 6.5, 20 % v/v Ethylene glycol
Resolution 2.72 Å R-free 0.242
7DT2 Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors Deposited 2021-01-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–510（282 aa）
Not recorded HJ9 [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；1% Tryptone, 0.05M Hepes sodium pH 7, 20% w/v Polyethylene glycol 3350
Resolution 2.30 Å R-free 0.237
7DT2 Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors Deposited 2021-01-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–510（282 aa）
Not recorded HJ9 [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；1% Tryptone, 0.05M Hepes sodium pH 7, 20% w/v Polyethylene glycol 3350
Resolution 2.30 Å R-free 0.237
7N9G Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib Deposited 2021-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–499（271 aa）
Not recorded STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；Ammonium dihydrogen phosphate
Resolution 2.20 Å R-free 0.251
7N9G Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib Deposited 2021-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–499（271 aa）
Not recorded STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；Ammonium dihydrogen phosphate
Resolution 2.20 Å R-free 0.251
7N9G Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib Deposited 2021-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 229–499（271 aa）
Not recorded STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；Ammonium dihydrogen phosphate
Resolution 2.20 Å R-free 0.251
7PVQ Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E-G92N-Y93N-N94T-H95E mutant in the space group P21221 Deposited 2021-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 63–120（58 aa）
Mutation：V73E, A74S, S75R, G76T, D77E, G92N, Y93N, N94T, H95E No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；1.8M ammonium sulfate, 0.1M MES
Resolution 1.55 Å R-free 0.274
7PVQ Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E-G92N-Y93N-N94T-H95E mutant in the space group P21221 Deposited 2021-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 63–120（58 aa）
Mutation：V73E, A74S, S75R, G76T, D77E, G92N, Y93N, N94T, H95E No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；1.8M ammonium sulfate, 0.1M MES
Resolution 1.55 Å R-free 0.274
7PVR Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E-G92N-Y93N-N94T-H95E mutant in the space group P41 Deposited 2021-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 63–120（58 aa）
Mutation：V73E, A74S, S75R, G76T, D77E, G92N, Y93N, N94T, H95E No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；1.8M ammonium sulfate, 0.1M MES
Resolution 1.65 Å R-free 0.209
7PVS Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E-G92N-Y93N-N94T-H95E mutant in presence of PEG 200 Deposited 2021-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 63–120（58 aa）
Mutation：V73E, A74S, S75R, G76T, D77E, G92N, Y93N, N94T, H95E PGE TRIETHYLENE GLYCOL × 1 NA SODIUM ION × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；283 K；2.6 M ammonium sulfate, 5% PEG200, 10% Glicerol, 40mM LiCl, 0.1M MES
Resolution 1.05 Å R-free 0.184
7PVS Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E-G92N-Y93N-N94T-H95E mutant in presence of PEG 200 Deposited 2021-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 63–120（58 aa）
Mutation：V73E, A74S, S75R, G76T, D77E, G92N, Y93N, N94T, H95E PEG DI(HYDROXYETHYL)ETHER × 1 P6G HEXAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；283 K；2.6 M ammonium sulfate, 5% PEG200, 10% Glicerol, 40mM LiCl, 0.1M MES
Resolution 1.05 Å R-free 0.184
7W7X The crystal structure of human abl1 kinase domain in complex with ABL1-A11 Deposited 2021-12-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 229–500（272 aa）
Chain B 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) 8DW 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.0 M (NH4)2SO4 and 0.1 M HEPES (pH 7.0).
Resolution 2.00 Å R-free 0.195
7W7Y The crystal structure of human abl1 kinase domain in complex with ABL2-A5 Deposited 2021-12-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 229–504（276 aa）
Chain B 229–504（276 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) 8IW 5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5 M (NH4)2 SO4, 0.1M HEPES (pH 7.0) and 4%(v/v) 1,3-Propanediol.
Resolution 2.20 Å R-free 0.201
8H7F The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA Deposited 2022-10-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) QEW 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2 SO4, 0.1M HEPES (PH 7.0) and 4% v/v 1,3-Propanediol.
Resolution 2.45 Å R-free 0.234
8H7F The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA Deposited 2022-10-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) QEW 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2 SO4, 0.1M HEPES (PH 7.0) and 4% v/v 1,3-Propanediol.
Resolution 2.45 Å R-free 0.234
8H7H The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA Deposited 2022-10-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) QH9 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5 M (NH4)2SO4, 0.1 M HEPES (pH 7.0) and 4% v/v 1,3-propanediol
Resolution 2.28 Å R-free 0.221
8H7H The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA Deposited 2022-10-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) QH9 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5 M (NH4)2SO4, 0.1 M HEPES (pH 7.0) and 4% v/v 1,3-propanediol
Resolution 2.28 Å R-free 0.221
8I7S The crystal structure of human abl1 kinase domain in complex with ABL1-B1 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6CI 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2SO4, 0.1M HEPES (PH 7.0), 4% v/v 1,3-Propanediol
Resolution 1.95 Å R-free 0.216
8I7S The crystal structure of human abl1 kinase domain in complex with ABL1-B1 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6CI 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2SO4, 0.1M HEPES (PH 7.0), 4% v/v 1,3-Propanediol
Resolution 1.95 Å R-free 0.216
8I7T The crystal structure of human abl1 kinase domain in complex with ABL1-B4 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6I5 [3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2SO4, 0.1M HEPES, PH 7.0, 4% v/v 1,3-Propanediol
Resolution 2.80 Å R-free 0.272
8I7T The crystal structure of human abl1 kinase domain in complex with ABL1-B4 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6I5 [3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2SO4, 0.1M HEPES, PH 7.0, 4% v/v 1,3-Propanediol
Resolution 2.80 Å R-free 0.272
8I7Z The crystal structure of human abl1 kinase domain in complex with ABL1-B5 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6CI 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide × 1 BAL BETA-ALANINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2 SO4, 0.1M HEPES (PH 7.0) and 4% v/v 1,3-Propanediol
Resolution 2.25 Å R-free 0.213
8I7Z The crystal structure of human abl1 kinase domain in complex with ABL1-B5 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6CI 5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.5M (NH4)2 SO4, 0.1M HEPES (PH 7.0) and 4% v/v 1,3-Propanediol
Resolution 2.25 Å R-free 0.213
8SSN Abl kinase in complex with SKI and asciminib Deposited 2023-05-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 64–510（447 aa）
Not recorded AY7 asciminib × 1 SKI 6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291.15 K；Crystals of AblFL in complex with SKI and asciminib were obtained by combining 0.3 ul of 600 uM AblFL + 700 uM SKI + 700 uM asciminib (~32 mg/ml) in 5 percent DMSO with 0.4 ul reservoir of 0.1 M Tris-HCl pH 8 + 1.75 M Ammonium sulfate + 2 percent (v/v) polypropylene glycol 400 (PPG 400). The final stock of complex was concentrated from 1 uM AblFL with ~1.2 uM SKI/asciminib after incubation at 4 degree C for 6 h. Screening around this condition yielded crystals in a transparent diamond-shaped or plate-shaped crystals. Crystals were grown at 18 degree C by sitting drop for a few days. The crystals were transferred to a drop of fresh reservoir containing 20 percent Xylitol with matching concentration of inhibitors in 5 percent DMSO for few seconds for cryo-protection
Resolution 2.86 Å R-free 0.348
8SSN Abl kinase in complex with SKI and asciminib Deposited 2023-05-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 64–510（447 aa）
Not recorded AY7 asciminib × 1 SKI 6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine × 1 SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291.15 K；Crystals of AblFL in complex with SKI and asciminib were obtained by combining 0.3 ul of 600 uM AblFL + 700 uM SKI + 700 uM asciminib (~32 mg/ml) in 5 percent DMSO with 0.4 ul reservoir of 0.1 M Tris-HCl pH 8 + 1.75 M Ammonium sulfate + 2 percent (v/v) polypropylene glycol 400 (PPG 400). The final stock of complex was concentrated from 1 uM AblFL with ~1.2 uM SKI/asciminib after incubation at 4 degree C for 6 h. Screening around this condition yielded crystals in a transparent diamond-shaped or plate-shaped crystals. Crystals were grown at 18 degree C by sitting drop for a few days. The crystals were transferred to a drop of fresh reservoir containing 20 percent Xylitol with matching concentration of inhibitors in 5 percent DMSO for few seconds for cryo-protection
Resolution 2.86 Å R-free 0.348
9KS5 The crystal structure of ABL1 in complex with K-CNBA-1 Deposited 2024-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298.15 K；0.1 M Sodium citrate, 2% Tacinate (pH 5.0) and 16% w/v PEG 3350
Resolution 2.20 Å R-free 0.212
9KS5 The crystal structure of ABL1 in complex with K-CNBA-1 Deposited 2024-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 229–500（272 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298.15 K；0.1 M Sodium citrate, 2% Tacinate (pH 5.0) and 16% w/v PEG 3350
Resolution 2.20 Å R-free 0.212

80 other PDB entries and 154 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name ABL1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 2–63； UniProt 60–121 Author chain B； PDBConstruct 2–63； UniProt 60–121

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 3eg1

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 3eg1
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2. Structure Basics 2. Structure Basics

Entry ID entry_id3eg1
Deposition date deposition_date2008-09-10
Structure title titleCrystal structure of the N114Q mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions
Keywords keywords;beta, SH3 domain, ATP-binding, Cell adhesion, Cytoskeleton, Kinase, Lipoprotein, Magnesium, Manganese, Metal-binding, Myristate, Nucleotide-binding, Nucleus, Phosphoprotein, Proto-oncogene, SH2 domain, Transferase, Tyrosine-protein kinase, SIGNALING PROTEIN, Transferase-Signaling protein COMPLEX ;; Transferase/Signaling protein
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier15.79 Å
Radius of gyration Rg (electron density) rg_electron15.16 Å
Forward intensity I(0) i04475640.00
Molecular weight molecular_weight14941.0 kDa
Excluded volume excluded_volume18583 ų
Envelope volume envelope_volume20974 ų
Hydration-shell volume shell_volume12062 ų
Envelope diameter envelope_diameter55.6 Å
Shell Rg shell_rg20.33 Å
Envelope Rg envelope_rg15.51 Å
Shape Rg shape_rg15.15 Å
Total Rg total_rg16.20 Å
Total atoms total_atoms1055
Residues n_residues134
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax57.5 Å
Rg (real space) rg_real15.77 Å
Rg uncertainty (real space) rg_real_error0.44 Å
I(0) (real space) i0_real4.4760e+06
I(0) uncertainty (real space) i0_real_error5.8540e+04
Rg (reciprocal space) rg_reciprocal15.77 Å
I(0) (reciprocal space) i0_reciprocal4476000.0000
Solution quality estimate total_estimate0.8253
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary19.6 Å
Skewness Skewness skewness0.357
Kurtosis Kurtosis kurtosis-0.176
Angular range angular_range— – 0.5000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha1516000.0000
Real-space data points n_real_points80
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.624; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.879; Smooth: 0.980
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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7. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id3eg1A00
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology30 — SH3 type barrels.
Homologous superfamily homologous superfamily40 — SH3 Domains
Domain ID domain_id3eg1B00
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology30 — SH3 type barrels.
Homologous superfamily homologous superfamily40 — SH3 Domains
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8. Citations (2)

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9. Files and Curves (10)