Structure of PDB 4d58 Chain B Binding Site BS01

Receptor Information
>4d58 Chain B (length=261) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLG
DFGLSRYMLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQG
VKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQ
LSTILEEEKLQ
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 chain4d58 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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PDB4d58 Allosteric Regulation of Focal Adhesion Kinase by Pip2 and ATP.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I428 V436 A452 K454 M499 C502 G505 E506 L553 G563 D564
Binding residue
(residue number reindexed from 1)		I15 V23 A39 K41 M86 C89 G92 E93 L140 G150 D151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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:4d58, PDBe:4d58, PDBj:4d58
PDBsum4d58
PubMed25650936
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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