Structure of PDB 4k8a Chain A Binding Site BS01

Receptor Information
>4k8a Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPPALAVAIKTCKNCTSDSVR
EKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRK
YSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDF
GLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVI
GRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEE
E
Ligand information
Ligand IDK8A
InChIInChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
InChIKeyXJGDASCALCDOQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Brc1cncc(c1)c2n[nH]nn2
ACDLabs 12.01Brc2cncc(c1nnnn1)c2
OpenEye OEToolkits 1.7.6c1c(cncc1Br)c2n[nH]nn2
FormulaC6 H4 Br N5
Name3-bromo-5-(2H-tetrazol-5-yl)pyridine
ChEMBLCHEMBL2425111
DrugBank
ZINCZINC000002523077
PDB chain4k8a 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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PDB4k8a Fragment-based discovery of focal adhesion kinase inhibitors.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		I428 A452 M499 C502 L553
Binding residue
(residue number reindexed from 1)		I15 A37 M84 C87 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.02,Kd=95uM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4k8a, PDBe:4k8a, PDBj:4k8a
PDBsum4k8a
PubMed23973211
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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