Structure of PDB 4kao Chain B Binding Site BS01

Receptor Information
>4kao Chain B (length=254) 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
EKAQ
Ligand information
Ligand IDKAO
InChIInChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
InChIKeyJMQOIKOCLOMDPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cccnc4)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)c4cccnc4
ACDLabs 12.01O=C(Nc2ccc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
FormulaC26 H27 N5 O
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea
ChEMBLCHEMBL2425156
DrugBank
ZINCZINC000095921129
PDB chain4kao Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kao Fragment-based discovery of focal adhesion kinase inhibitors.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		I428 E471 M475 I483 V484 M499 L501 C502 L553 G563 D564 F565
Binding residue
(residue number reindexed from 1)		I15 E56 M60 I68 V69 M84 L86 C87 L138 G148 D149 F150
Annotation score1
Binding affinityMOAD: Kd=0.77uM
BindingDB: IC50=>10000nM,Kd=770nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kao, PDBe:4kao, PDBj:4kao
PDBsum4kao
PubMed23973211
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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