ABL TYROSINE KINASE
Homo sapiens
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 × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 64–121 | Fragment：SH3 DOMAIN | PEPTIDE P41 × 1 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 |
| 2 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 64–121 | Fragment：SH3 DOMAIN | PEPTIDE P41 × 1 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 |
| 3 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain E； UniProt 64–121 | Fragment：SH3 DOMAIN | PEPTIDE P41 × 1 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 |
| 4 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain G； UniProt 64–121 | Fragment：SH3 DOMAIN | PEPTIDE P41 × 1 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 |
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 1BBZ | 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 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 |
| 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 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 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 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 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 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 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 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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, 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 |
| 3EG1 Crystal structure of the N114Q mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions Deposited 2008-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
60–121（62 aa）
Fragment：SH3 DOMAIN, RESIDUES 60-121
Chain B
60–121（62 aa）
Fragment：SH3 DOMAIN, RESIDUES 60-121
|
Mutation：N114Q Mutation：N114Q | 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 |
| 3EG1 Crystal structure of the N114Q mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions Deposited 2008-09-10 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
60–121（62 aa）
Fragment：SH3 DOMAIN, RESIDUES 60-121
|
Mutation：N114Q | 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 |
| 3EG1 Crystal structure of the N114Q mutant of ABL-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions Deposited 2008-09-10 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
60–121（62 aa）
Fragment：SH3 DOMAIN, RESIDUES 60-121
|
Mutation：N114Q | 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 |
| 3EG2 Crystal structure of the N114Q mutant of ABL-SH3 domain Deposited 2008-09-10 | 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
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 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, 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 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, 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 153 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 1–58； UniProt 64–121 Author chain C； PDBConstruct 1–58； UniProt 64–121 Author chain E； PDBConstruct 1–58； UniProt 64–121 Author chain G； PDBConstruct 1–58； UniProt 64–121 |
