Structure of PDB 6gcw Chain A Binding Site BS01

Receptor Information
>6gcw Chain A (length=254) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLG
DFLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDV
IGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILE
EEKL
Ligand information
Ligand IDEUQ
InChIInChI=1S/C27H31ClN10O2/c1-3-24(39)31-12-13-38-17-20(36-37-38)15-30-14-18-8-10-19(11-9-18)33-27-32-16-22(28)25(35-27)34-23-7-5-4-6-21(23)26(40)29-2/h4-11,16-17,30H,3,12-15H2,1-2H3,(H,29,40)(H,31,39)(H2,32,33,34,35)
InChIKeyNQZYJQAUOJXIDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl
CACTVS 3.385CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1
FormulaC27 H31 Cl N10 O2
Name2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain6gcw Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6gcw Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I428 V436 A452 K454 L501 C502 G505 E506 L553
Binding residue
(residue number reindexed from 1)		I15 V23 A39 K41 L88 C89 G92 E93 L140
Annotation score1
Binding affinityMOAD: ic50=4.7nM
PDBbind-CN: -logKd/Ki=8.64,IC50=2.3nM
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:6gcw, PDBe:6gcw, PDBj:6gcw
PDBsum6gcw
PubMed29897729
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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