Structure of PDB 4d4s Chain B Binding Site BS01

Receptor Information
>4d4s Chain B (length=260) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSV
REKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVR
KFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGD
FGLSRYMLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGV
KNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQL
STILEEEKLQ
Ligand information
Ligand IDBI9
InChIInChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKeyUYJNQQDJUOUFQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC)c1ccccc1Nc2nc(ncc2Cl)Nc4c(OC)cc(N3CCOCC3)cc4
CACTVS 3.341CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
OpenEye OEToolkits 1.5.0CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
FormulaC23 H25 Cl N6 O3
Name2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
ChEMBLCHEMBL458997
DrugBankDB07460
ZINCZINC000020148986
PDB chain4d4s Chain B Residue 1690 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d4s Allosteric Regulation of Focal Adhesion Kinase by Pip2 and ATP.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I428 V436 A452 K454 M499 C502 G505 E506 L553
Binding residue
(residue number reindexed from 1)		I14 V22 A38 K40 M85 C88 G91 E92 L139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4d4s, PDBe:4d4s, PDBj:4d4s
PDBsum4d4s
PubMed25650936
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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