Structure of PDB 4k9y Chain A Binding Site BS01

Receptor Information
>4k9y Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSV
REKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVR
KYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGD
FGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWE
ILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPS
RRPRFTELKAQLSTILEEEKA
Ligand information
Ligand IDK9Y
InChIInChI=1S/C26H27N9O/c1-16-5-9-19(10-6-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-7-11-18(12-8-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36)
InChIKeyINQBVHWEOAKYED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cnc5c(N)ncnc45)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)n4cnc5c4ncnc5N
ACDLabs 12.01O=C(Nc3ccc(n1c2ncnc(N)c2nc1)cc3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
FormulaC26 H27 N9 O
Name1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
ChEMBLCHEMBL2425144
DrugBank
ZINCZINC000034783328
PDB chain4k9y 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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PDB4k9y Fragment-based discovery of focal adhesion kinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I428 A452 E471 M475 V484 M499 C502 F542 L553 G563 D564 F565 R569 Y570
Binding residue
(residue number reindexed from 1)		I14 A38 E57 M61 V70 M85 C88 F128 L139 G149 D150 F151 R155 Y156
Annotation score1
Binding affinityMOAD: Kd=0.111uM
PDBbind-CN: -logKd/Ki=6.95,Kd=0.111uM
BindingDB: Kd=111nM,IC50=750nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564 K583
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 K169
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:4k9y, PDBe:4k9y, PDBj:4k9y
PDBsum4k9y
PubMed23973211
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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