Structure of PDB 4kao Chain A Binding Site BS01

Receptor Information
>4kao Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEIQRERIELGRCIGEGQFGDVHQGIYMSPALAVAIKTCKNCTSDSVREK
FLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYS
LDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGL
PIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGR
IENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEK
AQ
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 A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4kao Fragment-based discovery of focal adhesion kinase inhibitors.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		E471 T474 M475 V484 M499 L553 G563 D564 F565
Binding residue
(residue number reindexed from 1)		E54 T57 M58 V67 M82 L136 G146 D147 F148
Annotation score1
Binding affinityMOAD: Kd=0.77uM
PDBbind-CN: -logKd/Ki=6.11,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) D129 A131 R133 N134 D147
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)

[Back to BioLiP]