Structure of PDB 6yxv Chain A Binding Site BS01

Receptor Information
>6yxv Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLG
DFGLSRYMLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQG
VKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQ
LSTILEEEKAQ
Ligand information
Ligand IDQ2H
InChIInChI=1S/C19H17F3N6O2S/c1-28(31(2,29)30)17-13(7-6-10-23-17)11-24-16-15(19(20,21)22)12-25-18(27-16)26-14-8-4-3-5-9-14/h3-12H,1-2H3,(H,25,26,27)/b24-11+
InChIKeyVFFKRZSCSCRTSV-BHGWPJFGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)/C=N/c2c(cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)C=Nc2c(cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385CN(c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)[S](C)(=O)=O
FormulaC19 H17 F3 N6 O2 S
Name~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6yxv 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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PDB6yxv Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Resolution2.298 Å
Binding residue
(original residue number in PDB)		I428 E430 V436 A452 L501 C502 G505 N551 L553 D564 L567 S568
Binding residue
(residue number reindexed from 1)		I15 E17 V23 A39 L88 C89 G92 N138 L140 D151 L154 S155
Annotation score1
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:6yxv, PDBe:6yxv, PDBj:6yxv
PDBsum6yxv
PubMed33497606
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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