Structure of PDB 6yoj Chain A Binding Site BS01

Receptor Information
>6yoj Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLG
DFGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVK
NNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLS
TILEEEKAQ
Ligand information
Ligand IDP4N
InChIInChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
InChIKeyHESLKTSGTIBHJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)CNc2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F)F
FormulaC22 H20 F3 N5 O3 S
Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one
ChEMBLCHEMBL514554
DrugBank
ZINCZINC000035636073
PDB chain6yoj 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

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PDB6yoj Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Resolution1.361 Å
Binding residue
(original residue number in PDB)		R426 I428 V436 A452 E500 L501 C502 G505 E506 N551 L553 G563 D564 L567 S568
Binding residue
(residue number reindexed from 1)		R13 I15 V23 A39 E87 L88 C89 G92 E93 N138 L140 G150 D151 L154 S155
Annotation score1
Binding affinityBindingDB: IC50=4.0nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6yoj, PDBe:6yoj, PDBj:6yoj
PDBsum6yoj
PubMed33497606
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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