Structure of PDB 4c7t Chain A Binding Site BS01

Receptor Information
>4c7t Chain A (length=259) 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
LSTILEEEK
Ligand information
Ligand ID5RI
InChIInChI=1S/C20H22N6O4/c1-21-18(27)13-7-5-6-8-14(13)25-20-23-11-22-19(26-20)24-12-9-15(28-2)17(30-4)16(10-12)29-3/h5-11H,1-4H3,(H,21,27)(H2,22,23,24,25,26)
InChIKeyUQGQBHYGCQYHMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC
ACDLabs 12.01O=C(c3c(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)cccc3)NC
CACTVS 3.385CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2
FormulaC20 H22 N6 O4
NameN-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide
ChEMBLCHEMBL2409605
DrugBank
ZINCZINC000096273894
PDB chain4c7t Chain A Residue 1685 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c7t Inhibition of Both Focal Adhesion Kinase and Fibroblast Growth Factor Receptor 2 Pathways Induces Anti-Tumor and Anti-Angiogenic Activities.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I428 V436 L501 C502 G505 N551 L553 D564 L567
Binding residue
(residue number reindexed from 1)		I15 V23 L88 C89 G92 N138 L140 D151 L154
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=6.40,IC50=0.4uM
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:4c7t, PDBe:4c7t, PDBj:4c7t
PDBsum4c7t
PubMed24657306
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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