Tyrosine-protein kinase ABL1
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 60–121 | Fragment：SH3 domain | P7 × 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 |
| 2 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain B； UniProt 60–121 | Fragment：SH3 domain | P7 × 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 |
| 3 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 60–121 | Fragment：SH3 domain | P7 × 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 |
| 4 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain D； UniProt 60–121 | Fragment：SH3 domain | P7 × 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 |
| 5 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain E； UniProt 60–121 | Fragment：SH3 domain | P7 × 1 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 |
| 6 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain F； UniProt 60–121 | Fragment：SH3 domain | P7 × 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 |
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 4J9H | 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 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 experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
65–119（55 aa）
Fragment：SRC-HOMOLOGY 3 (SH3) DOMAIN
|
Mutation：N64S, N120S | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.5；298 K
|
Resolution not provided |
| 1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
64–121（58 aa）
Fragment：SH3 DOMAIN
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
|
Resolution 1.65 Å R-free 0.266 |
| 1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
64–121（58 aa）
Fragment：SH3 DOMAIN
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
|
Resolution 1.65 Å R-free 0.266 |
| 1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
64–121（58 aa）
Fragment：SH3 DOMAIN
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
|
Resolution 1.65 Å R-free 0.266 |
| 1BBZ CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS Deposited 1998-04-28 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
64–121（58 aa）
Fragment：SH3 DOMAIN
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.1；CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion
|
Resolution 1.65 Å R-free 0.266 |
| 1JU5 Ternary complex of an Crk SH2 domain, Crk-derived phophopeptide, and Abl SH3 domain by NMR spectroscopy Deposited 2001-08-23 | Different construct Different mutation/modification Different oligomeric state Different 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 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 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 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 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 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 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 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 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 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 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 |
| 4J9I Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P17 Deposited 2013-02-16 | Different construct 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 151 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | ABL1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 2–63； UniProt 60–121 Author chain B； PDBConstruct 2–63； UniProt 60–121 Author chain C； PDBConstruct 2–63； UniProt 60–121 Author chain D； PDBConstruct 2–63； UniProt 60–121 Author chain E； PDBConstruct 2–63； UniProt 60–121 Author chain F； PDBConstruct 2–63； UniProt 60–121 |
