Structure of PDB 6yr9 Chain C Binding Site BS01

Receptor Information
>6yr9 Chain C (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLG
DFGLSLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKN
NDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLST
ILEEEKAQ
Ligand information
Ligand IDP9K
InChIInChI=1S/C22H19F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,11-12H,10H2,1-2H3,(H,29,32)(H,27,28,30)/b26-11+
InChIKeyMONLGZGTNBTOCO-KBKYJPHKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1ccccc1/C=N/c2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1ccccc1C=Nc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
FormulaC22 H19 F3 N6 O3 S
NameN-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6yr9 Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yr9 Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Resolution1.925 Å
Binding residue
(original residue number in PDB)		R426 I428 V436 A452 L501 C502 G505 N551 L553 D564 L567
Binding residue
(residue number reindexed from 1)		R13 I15 V23 A39 L88 C89 G92 N138 L140 D151 L154
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:6yr9, PDBe:6yr9, PDBj:6yr9
PDBsum6yr9
PubMed33497606
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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