Structure of PDB 6yq1 Chain C Binding Site BS01

Receptor Information
>6yq1 Chain C (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTS
DSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFL
QVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVK
LGDFGLSRYMKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKP
FQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTEL
KAQLSTILEEEKAQ
Ligand information
Ligand IDP7N
InChIInChI=1S/C22H22F3N7O3S/c1-32(36(2,34)35)20-14(4-3-9-26-20)11-27-19-16(22(23,24)25)12-28-21(31-19)29-15-6-7-17-13(10-15)5-8-18(33)30-17/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyMUVVMGFRHXQCRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F)F)S(=O)(=O)C
FormulaC22 H22 F3 N7 O3 S
Name~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6yq1 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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PDB6yq1 Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Resolution1.784 Å
Binding residue
(original residue number in PDB)		R426 I428 E430 V436 A452 E500 L501 C502 G505 L553 D564 L567 S568
Binding residue
(residue number reindexed from 1)		R15 I17 E19 V25 A41 E89 L90 C91 G94 L142 D153 L156 S157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
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:6yq1, PDBe:6yq1, PDBj:6yq1
PDBsum6yq1
PubMed33497606
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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