Structure of PDB 6gcx Chain A Binding Site BS01

Receptor Information
>6gcx Chain A (length=258) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNSDSV
REKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVR
KFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGD
FGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKN
NDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLST
ILEEEKLQ
Ligand information
Ligand IDEUW
InChIInChI=1S/C28H29ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h4-11,15,32-33H,3,12-14H2,1-2H3,(H,30,41)(H,31,38)(H2,34,35,36,37)
InChIKeyDZXHGBLWWMPIRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl
CACTVS 3.385CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O
FormulaC28 H29 Cl N8 O4
Name2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain6gcx Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gcx Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Resolution1.553 Å
Binding residue
(original residue number in PDB)		R426 L501 C502 T503 G505 L553 L567
Binding residue
(residue number reindexed from 1)		R14 L87 C88 T89 G91 L139 L153
Annotation score1
Binding affinityMOAD: ic50=0.6nM
PDBbind-CN: -logKd/Ki=9.22,IC50=0.6nM
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:6gcx, PDBe:6gcx, PDBj:6gcx
PDBsum6gcx
PubMed29897729
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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