Structure of PDB 4kab Chain A Binding Site BS01

Receptor Information
>4kab Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPPALAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLG
DFLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDV
IGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILE
EEKAQ
Ligand information
Ligand ID4KA
InChIInChI=1S/C5H6N4/c1-3-5-4(8-7-3)2-6-9-5/h2H,1H3,(H,6,9)(H,7,8)
InChIKeyKRAKREBEXWCQMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1n[nH]c2c[nH]nc12
OpenEye OEToolkits 1.7.6Cc1c2c(c[nH]n2)[nH]n1
ACDLabs 12.01n1ncc2c1c(nn2)C
FormulaC5 H6 N4
Name3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
ChEMBLCHEMBL1599242
DrugBank
ZINCZINC000013119669
PDB chain4kab 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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PDB4kab Fragment-based discovery of focal adhesion kinase inhibitors.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		A452 M499 L501 C502 L553
Binding residue
(residue number reindexed from 1)		A39 M86 L88 C89 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.03,Kd=93uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4kab, PDBe:4kab, PDBj:4kab
PDBsum4kab
PubMed23973211
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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