Structure of PDB 6yvs Chain B Binding Site BS01

Receptor Information
>6yvs 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]
YEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSV
REKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVR
KYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGD
FLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVI
GRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEE
EKAQ
Ligand information
Ligand IDPVT
InChIInChI=1S/C19H15F3N6O/c20-19(21,22)14-10-25-18(28-17(14)24-9-11-2-1-5-23-8-11)26-13-3-4-15-12(6-13)7-16(29)27-15/h1-6,8,10H,7,9H2,(H,27,29)(H2,24,25,26,28)
InChIKeyHOEAQQRLTIBABU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc4cccnc4
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F
FormulaC19 H15 F3 N6 O
Name5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
ChEMBL
DrugBank
ZINC
PDB chain6yvs Chain B 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]
PDB6yvs Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		I428 A452 L501 C502 G505 E506 L553
Binding residue
(residue number reindexed from 1)		I14 A38 L87 C88 G91 E92 L139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
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:6yvs, PDBe:6yvs, PDBj:6yvs
PDBsum6yvs
PubMed33497606
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

[Back to BioLiP]