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4gu6

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide

Method: X-RAY DIFFRACTION Dmax: 90.3 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Focal adhesion kinase 1

Homo sapiens

UniProt Q05397

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 411–689 Chain B； UniProt 411–689 Fragment：Kinase domain, UNP residues 411-689 10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide × 2 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.6；293 K；0.1 M tris, 16% PEG 3350, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 1.95 Å R-free 0.194
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 411–689 Fragment：Kinase domain, UNP residues 411-689 10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.6；293 K；0.1 M tris, 16% PEG 3350, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 1.95 Å R-free 0.194
3 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 411–689 Fragment：Kinase domain, UNP residues 411-689 10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.6；293 K；0.1 M tris, 16% PEG 3350, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 1.95 Å R-free 0.194

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 4GU6 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1K04 Crystal Structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 891–1052（162 aa）
Not recorded CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；296 K；MES, NaCl, Na/K phosphate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 1.95 Å R-free 0.270
1K05 Crystal structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 891–1052（162 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；Hepes, NaCl, glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.90 Å R-free 0.285
1K05 Crystal structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 891–1052（162 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；Hepes, NaCl, glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.90 Å R-free 0.285
1K05 Crystal structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 891–1052（162 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；Hepes, NaCl, glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.90 Å R-free 0.285
1K05 Crystal structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 891–1052（162 aa）
Chain B 891–1052（162 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；Hepes, NaCl, glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.90 Å R-free 0.285
1K05 Crystal structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 891–1052（162 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；Hepes, NaCl, glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.90 Å R-free 0.285
1K05 Crystal structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain B 891–1052（162 aa）
Chain C 891–1052（162 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；Hepes, NaCl, glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.90 Å R-free 0.285
1K05 Crystal structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase Deposited 2001-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 891–1052（162 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；Hepes, NaCl, glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.90 Å R-free 0.285
1MP8 Crystal structure of Focal Adhesion Kinase (FAK) Deposited 2002-09-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–686（276 aa） Fragment：kinase domain
Not recorded ADP ADENOSINE-5'-DIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；PEG 2000, citrate, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.60 Å R-free 0.230
1OW6 Paxillin LD4 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2003-03-28 Different construct 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 892–1052（161 aa） Fragment：Focal Adhesion Targeting Domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；292 K；sodium chloride, glycerol, Hepes, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 2.35 Å R-free 0.274
1OW6 Paxillin LD4 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2003-03-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 892–1052（161 aa） Fragment：Focal Adhesion Targeting Domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；292 K；sodium chloride, glycerol, Hepes, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 2.35 Å R-free 0.274
1OW6 Paxillin LD4 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2003-03-28 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 892–1052（161 aa） Fragment：Focal Adhesion Targeting Domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；292 K；sodium chloride, glycerol, Hepes, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 2.35 Å R-free 0.274
1OW7 Paxillin LD4 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2003-03-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 892–1052（161 aa） Fragment：Focal Adhesion Targeting Domain
Chain B 892–1052（161 aa） Fragment：Focal Adhesion Targeting Domain
Chain C 892–1052（161 aa） Fragment：Focal Adhesion Targeting Domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；292 K；sodium chloride, glycerol, Hepes, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 2.60 Å R-free 0.269
1OW8 Paxillin LD2 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2003-03-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric
Chain A 892–1052（161 aa） Fragment：Focal Adhesion Targeting
Chain B 892–1052（161 aa） Fragment：Focal Adhesion Targeting
Chain C 892–1052（161 aa） Fragment：Focal Adhesion Targeting
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；292 K；sodium chloride, glycerol, Hepes, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 2.85 Å R-free 0.275
2ETM Crystal Structure of Focal Adhesion Kinase Domain Complexed with 7H-Pyrrolo [2,3-d] pyrimidine Derivative Deposited 2005-10-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa） Fragment：kinase domain
Not recorded 7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；30% (w/v) PEG-600, 10% glycerol, HEPES pH 7.5, 0.05M Li2SO4 , VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
Resolution 2.30 Å R-free 0.295
2ETM Crystal Structure of Focal Adhesion Kinase Domain Complexed with 7H-Pyrrolo [2,3-d] pyrimidine Derivative Deposited 2005-10-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa） Fragment：kinase domain
Not recorded 7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；30% (w/v) PEG-600, 10% glycerol, HEPES pH 7.5, 0.05M Li2SO4 , VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
Resolution 2.30 Å R-free 0.295
2IJM Crystal Structure of Focal Adhesion Kinase Domain with 2 molecules in the Asymmetric Unit Complexed with ADP and ATP Deposited 2006-09-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa） Fragment：catalytic domain
Not recorded ATP ADENOSINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；30% (v/v) PEG-600, 10% glycerol, 0.1M HEPES pH 7.5, 0.05M Li2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.19 Å R-free 0.271
2IJM Crystal Structure of Focal Adhesion Kinase Domain with 2 molecules in the Asymmetric Unit Complexed with ADP and ATP Deposited 2006-09-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa） Fragment：catalytic domain
Not recorded ADP ADENOSINE-5'-DIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；30% (v/v) PEG-600, 10% glycerol, 0.1M HEPES pH 7.5, 0.05M Li2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.19 Å R-free 0.271
3B71 CD4 endocytosis motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2007-10-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 891–1052（162 aa） Fragment：Focal Adhesion Targeting domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；3.9 M NaCl, 2.5 % glycerol, 100 mM Hepes, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.82 Å R-free 0.307
3B71 CD4 endocytosis motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2007-10-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 891–1052（162 aa） Fragment：Focal Adhesion Targeting domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；3.9 M NaCl, 2.5 % glycerol, 100 mM Hepes, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.82 Å R-free 0.307
3B71 CD4 endocytosis motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2007-10-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 891–1052（162 aa） Fragment：Focal Adhesion Targeting domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；3.9 M NaCl, 2.5 % glycerol, 100 mM Hepes, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.82 Å R-free 0.307
3BZ3 Crystal Structure Analysis of Focal Adhesion Kinase with a Methanesulfonamide Diaminopyrimidine Inhibitor Deposited 2008-01-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 414–689（276 aa） Fragment：kinase domain
Not recorded YAM N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；15% PEG 8000, 0.1M HEPES, 0.2M (NH4)2SO4, pH 7.5, vapor diffusion, temperature 298K
Resolution 2.20 Å R-free 0.234
3S9O The Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase showing N-terminal interactions in cis Deposited 2011-06-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 891–1052（162 aa） Fragment：focal adhesion targeting domain (UNP Residue 891-1052)
Not recorded NA SODIUM ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；100 mM Hepes, 3.3M NaCl, 1% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.60 Å R-free 0.287
3S9O The Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase showing N-terminal interactions in cis Deposited 2011-06-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 891–1052（162 aa） Fragment：focal adhesion targeting domain (UNP Residue 891-1052)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；100 mM Hepes, 3.3M NaCl, 1% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.60 Å R-free 0.287
3S9O The Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase showing N-terminal interactions in cis Deposited 2011-06-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 891–1052（162 aa） Fragment：focal adhesion targeting domain (UNP Residue 891-1052)
Not recorded NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；100 mM Hepes, 3.3M NaCl, 1% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.60 Å R-free 0.287
4EBV Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor Deposited 2012-03-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–686（276 aa）
Not recorded 0O7 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide × 1 IPA ISOPROPYL ALCOHOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20% PEG4000, 8% 2-Propanol, 12% Glycerol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.67 Å R-free 0.236
4EBW Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor Deposited 2012-03-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–686（276 aa） Fragment：unp residues 411-686
Not recorded 0PF 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20% PEG4000, 8% 2-Propanol, 12% Glycerol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.65 Å R-free 0.273
4GU9 Focal adhesion kinase catalytic domain in complex with (2-Fluoro-phenyl)-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine Deposited 2012-08-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 410–686（277 aa） Fragment：CATALYTIC Protein kinase domain resides 410-686
Not recorded 4GU N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.6；293 K；0.1 M tris, 16% PEG3350, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.40 Å R-free 0.221
4GU9 Focal adhesion kinase catalytic domain in complex with (2-Fluoro-phenyl)-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine Deposited 2012-08-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 410–686（277 aa） Fragment：CATALYTIC Protein kinase domain resides 410-686
Not recorded 4GU N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.6；293 K；0.1 M tris, 16% PEG3350, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.40 Å R-free 0.221
4I4E Structure of Focal Adhesion Kinase catalytic domain in complex with hinge binding pyrazolobenzothiazine compound. Deposited 2012-11-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–686（276 aa） Fragment：Kinase Domain: unp residues 411-686
Not recorded 1BQ [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20% PEG4000, 8% 2-Propanol, 12% Glycerol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.55 Å R-free 0.189
4I4F Structure of Focal Adhesion Kinase catalytic domain in complex with an allosteric binding pyrazolobenzothiazine compound. Deposited 2012-11-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–686（276 aa） Fragment：Kinase Domain: unp residues 411-686
Not recorded IPA ISOPROPYL ALCOHOL × 1 1BR N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20% PEG4000, 8% 2-Propanol, 12% Glycerol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.75 Å R-free 0.228
4K8A Fragment-based discovery of Focal Adhesion Kinase Inhibitors Deposited 2013-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 410–686（277 aa） Fragment：KINASE DOMAIN, RESIDUES 410-686
Chain B 410–686（277 aa） Fragment：KINASE DOMAIN, RESIDUES 410-686
Not recorded K8A 3-bromo-5-(2H-tetrazol-5-yl)pyridine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1M NaCitrat 6.0, 20% PEG MME 550, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.91 Å R-free 0.224
4K8A Fragment-based discovery of Focal Adhesion Kinase Inhibitors Deposited 2013-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 410–686（277 aa） Fragment：KINASE DOMAIN, RESIDUES 410-686
Not recorded K8A 3-bromo-5-(2H-tetrazol-5-yl)pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1M NaCitrat 6.0, 20% PEG MME 550, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.91 Å R-free 0.224
4K8A Fragment-based discovery of Focal Adhesion Kinase Inhibitors Deposited 2013-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 410–686（277 aa） Fragment：KINASE DOMAIN, RESIDUES 410-686
Not recorded K8A 3-bromo-5-(2H-tetrazol-5-yl)pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1M NaCitrat 6.0, 20% PEG MME 550, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.91 Å R-free 0.224
4K9Y FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea Deposited 2013-04-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 410–686（277 aa） Fragment：KINASE DOMAIN
Not recorded K9Y 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, 4.3 M NACL, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.189
4KAB FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole Deposited 2013-04-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 410–686（277 aa） Fragment：KINASE DOMAIN, UNP residues 410-686
Not recorded 4KA 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；0.1 M sodium citrate, 18% PEG MME 2000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.71 Å R-free 0.219
4KAB FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole Deposited 2013-04-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 410–686（277 aa） Fragment：KINASE DOMAIN, UNP residues 410-686
Not recorded 4KA 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；0.1 M sodium citrate, 18% PEG MME 2000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.71 Å R-free 0.219
4KAO FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea Deposited 2013-04-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 410–689（280 aa） Fragment：KINASE DOMAIN
Mutation：P410G KAO 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；0.1 M TRIS, 16% PEG 3350, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.39 Å R-free 0.216
4KAO FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea Deposited 2013-04-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 410–689（280 aa） Fragment：KINASE DOMAIN
Mutation：P410G KAO 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；0.1 M TRIS, 16% PEG 3350, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.39 Å R-free 0.216
4NY0 Crystal structure of FERM domain of human focal adhesion kinase Deposited 2013-12-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 31–405（375 aa） Fragment：FERM domain, UNP RESIDUES 31-405
Chain D 31–405（375 aa） Fragment：FERM domain, UNP RESIDUES 31-405
Mutation：F85L, W181G Mutation：F85L, W181G No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293.15 K；17% PEG 10000, 0.1M Ammonium Sulfate, 0.1M bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K
Resolution 2.80 Å R-free 0.230
4NY0 Crystal structure of FERM domain of human focal adhesion kinase Deposited 2013-12-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 31–405（375 aa） Fragment：FERM domain, UNP RESIDUES 31-405
Chain C 31–405（375 aa） Fragment：FERM domain, UNP RESIDUES 31-405
Mutation：F85L, W181G Mutation：F85L, W181G No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293.15 K；17% PEG 10000, 0.1M Ammonium Sulfate, 0.1M bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K
Resolution 2.80 Å R-free 0.230
4Q9S Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) Deposited 2014-05-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–686（276 aa） Fragment：unp residues 411-686
Not recorded 30G 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；290 K；Na acetate, PEG MME2000, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K
Resolution 2.07 Å R-free 0.216
6I8Z Crystal structure of PTK2 in complex with BI-4464. Deposited 2018-11-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded H82 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；7%PEG1500, 100 mM SPG buffer, 5 mg/mL
Resolution 1.99 Å R-free 0.222
6LES 3D domain-swapped dimer of the maltose-binding protein fused to a fragment of the focal adhesion kinase Deposited 2019-11-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 805–832（28 aa）
Chain B 805–832（28 aa）
Mutation：surface entropy reduction mutant,D83A,K84A,E173A,N174A,K240A,E360A,K363A,D364A Mutation：surface entropy reduction mutant,D83A,K84A,E173A,N174A,K240A,E360A,K363A,D364A SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 10.5；298 K；2000mM Ammonium sulfate, 100mM CAPS/ Sodium hydroxide pH 10.5
Resolution 2.00 Å R-free 0.231
6LES 3D domain-swapped dimer of the maltose-binding protein fused to a fragment of the focal adhesion kinase Deposited 2019-11-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain X 805–832（28 aa）
Chain Y 805–832（28 aa）
Mutation：surface entropy reduction mutant,D83A,K84A,E173A,N174A,K240A,E360A,K363A,D364A Mutation：surface entropy reduction mutant,D83A,K84A,E173A,N174A,K240A,E360A,K363A,D364A SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 10.5；298 K；2000mM Ammonium sulfate, 100mM CAPS/ Sodium hydroxide pH 10.5
Resolution 2.00 Å R-free 0.231
6PW8 Hydrocarbon-Stapled Paxillin Peptide Bound to the Focal Adhesion Targeting (FAT) Domain of the Focal Adhesion Kinase (FAK) Deposited 2019-07-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 749–874（126 aa） Fragment：focal adhesion targeting domain (UNP residues 749-874)
Not recorded ZN ZINC ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.02 M zinc chloride, 20% PEG3350
Resolution 1.95 Å R-free 0.249
6YOJ FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one Deposited 2020-04-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded P4N 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG 3350, 0.1 M TRIS, pH 8.6
Resolution 1.36 Å R-free 0.198
6YQ1 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide Deposited 2020-04-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded P7N ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide × 1 NA SODIUM ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.78 Å R-free 0.214
6YQ1 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide Deposited 2020-04-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa）
Not recorded P7N ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.78 Å R-free 0.214
6YQ1 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide Deposited 2020-04-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 411–689（279 aa）
Not recorded P7N ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.78 Å R-free 0.214
6YQ1 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide Deposited 2020-04-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 411–689（279 aa）
Not recorded P7N ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.78 Å R-free 0.214
6YR9 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide Deposited 2020-04-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded P9K N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.93 Å R-free 0.218
6YR9 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide Deposited 2020-04-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa）
Not recorded P9K N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.93 Å R-free 0.218
6YR9 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide Deposited 2020-04-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 411–689（279 aa）
Not recorded P9K N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.93 Å R-free 0.218
6YR9 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide Deposited 2020-04-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 411–689（279 aa）
Not recorded P9K N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350, 0.2 M Na acetate
Resolution 1.93 Å R-free 0.218
6YT6 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide Deposited 2020-04-23 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded PKE ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；294 K；16-20 % PEG 3350, 0.1 M TRIS, pH 9.0
Resolution 1.54 Å R-free 0.212
6YT6 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide Deposited 2020-04-23 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa）
Not recorded PKE ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；294 K；16-20 % PEG 3350, 0.1 M TRIS, pH 9.0
Resolution 1.54 Å R-free 0.212
6YVS FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded PVT 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.81 Å R-free 0.215
6YVS FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa）
Not recorded PVT 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.81 Å R-free 0.215
6YVS FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 411–689（279 aa）
Not recorded PVT 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.81 Å R-free 0.215
6YVS FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 411–689（279 aa）
Not recorded PVT 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.81 Å R-free 0.215
6YVY FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded P1E 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.92 Å R-free 0.235
6YVY FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa）
Not recorded P1E 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.92 Å R-free 0.235
6YVY FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 411–689（279 aa）
Not recorded P1E 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.92 Å R-free 0.235
6YVY FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide Deposited 2020-04-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 411–689（279 aa）
Not recorded P1E 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；15% PEG 3350
Resolution 1.92 Å R-free 0.235
6YXV FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide Deposited 2020-05-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 411–689（279 aa）
Not recorded Q2H ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；15% PEG 3350
Resolution 2.30 Å R-free 0.232
6YXV FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide Deposited 2020-05-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 411–689（279 aa）
Not recorded Q2H ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；15% PEG 3350
Resolution 2.30 Å R-free 0.232
6YXV FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide Deposited 2020-05-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 411–689（279 aa）
Not recorded Q2H ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；15% PEG 3350
Resolution 2.30 Å R-free 0.232
6YXV FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide Deposited 2020-05-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 411–689（279 aa）
Not recorded Q2H ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；15% PEG 3350
Resolution 2.30 Å R-free 0.232
7PI4 FAK Protac GSK215 in complex with FAK and pVHL:ElonginC:ElonginB Deposited 2021-08-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain DDD 415–687（273 aa）
Not recorded 7QB (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 4 EDO 1,2-ETHANEDIOL × 14 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.05M CaCl, 0.1M MES pH 6.5, 45%v/v, PEG200
Resolution 2.24 Å R-free 0.251
7W7Z Crystal Structure of human Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2021-12-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 902–1065（164 aa） Fragment：Focal adhesion targeting domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；1.0 M Lithium sulfate 0.1 M MES pH 6.5
Resolution 2.15 Å R-free 0.239
7W8B Crystal Structure of human Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2021-12-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 902–1065（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；2500 mM Sodium chloride 100 mM Imidazole/ Hydrochloric acid pH 8.0
Resolution 2.09 Å R-free 0.286
7W8I Crystal structure of Zn bound human Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2021-12-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 902–1065（164 aa） Fragment：Focal Adhesion Targeting domain
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
Resolution 1.94 Å R-free 0.263
7W9U Crystal Structure of Zn bound human Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2021-12-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 902–1065（164 aa） Fragment：Focal Adhesion Targeting domain
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
Resolution 2.16 Å R-free 0.275
7W9U Crystal Structure of Zn bound human Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2021-12-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 902–1065（164 aa） Fragment：Focal Adhesion Targeting domain
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
Resolution 2.16 Å R-free 0.275
7W9U Crystal Structure of Zn bound human Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2021-12-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 902–1065（164 aa） Fragment：Focal Adhesion Targeting domain
Not recorded ZN ZINC ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
Resolution 2.16 Å R-free 0.275
7W9U Crystal Structure of Zn bound human Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase Deposited 2021-12-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 902–1065（164 aa） Fragment：Focal Adhesion Targeting domain
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
Resolution 2.16 Å R-free 0.275
9SDI FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 6-(1H-Pyrazol-4-yl)-nicotinic acid Deposited 2025-08-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 410–686（277 aa）
Not recorded SO4 SULFATE ION × 4 A1JNJ 6-(1~{H}-pyrazol-4-yl)pyridine-3-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；20% w/v PEG MME 2000, 0.1 M Tris, 0.2 M trimethylamine N.oxide
Resolution 2.53 Å R-free 0.241
9SDI FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 6-(1H-Pyrazol-4-yl)-nicotinic acid Deposited 2025-08-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 410–686（277 aa）
Not recorded SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；20% w/v PEG MME 2000, 0.1 M Tris, 0.2 M trimethylamine N.oxide
Resolution 2.53 Å R-free 0.241

38 other PDB entries and 79 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name FAK1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 4–282； UniProt 411–689 Author chain B； PDBConstruct 4–282； UniProt 411–689

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

SAXS scattering curve SAXS Profile

SAXS profile for 4gu6

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4gu6
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4gu6
Deposition date deposition_date2012-08-29
Structure title titleFOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide
Keywords keywordsProtein tyrosine kinase, ATP binding, TRANSFERASE-TRANSFERASE INHIBITOR complex; TRANSFERASE/TRANSFERASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier27.99 Å
Radius of gyration Rg (electron density) rg_electron27.19 Å
Forward intensity I(0) i060836000.00
Molecular weight molecular_weight61507.0 kDa
Excluded volume excluded_volume77323 ų
Envelope volume envelope_volume95601 ų
Hydration-shell volume shell_volume29479 ų
Envelope diameter envelope_diameter93.4 Å
Shell Rg shell_rg34.03 Å
Envelope Rg envelope_rg27.34 Å
Shape Rg shape_rg27.17 Å
Total Rg total_rg27.97 Å
Total atoms total_atoms4316
Residues n_residues529
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax90.3 Å
Rg (real space) rg_real27.99 Å
Rg uncertainty (real space) rg_real_error0.67 Å
I(0) (real space) i0_real6.0840e+07
I(0) uncertainty (real space) i0_real_error8.6360e+05
Rg (reciprocal space) rg_reciprocal27.99 Å
I(0) (reciprocal space) i0_reciprocal60840000.0000
Solution quality estimate total_estimate0.8887
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary33.3 Å
Skewness Skewness skewness0.314
Kurtosis Kurtosis kurtosis-0.429
Angular range angular_range— – 0.2850 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha25330000.0000
Real-space data points n_real_points58
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.922; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.801
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 6 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd4gu6a_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.7 — Protein kinases, catalytic subunit
Domain ID domain_idd4gu6b_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.7 — Protein kinases, catalytic subunit

CATH v4.4 (4 domains)

Domain ID domain_id4gu6A01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id4gu6A02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
Domain ID domain_id4gu6B01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id4gu6B02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
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8. Citations (1)

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9. Files and Curves (10)