Structure of PDB 6yvy Chain A Binding Site BS01

Receptor Information
>6yvy Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTS
DSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFL
QVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVK
LGDFGLSRYMGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVK
PFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTE
LKAQLSTILEEEKAQ
Ligand information
Ligand IDP1E
InChIInChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
InChIKeyCAUFYHKGKDJMQG-HZPDHXFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[C@@H]3CCC[C@H]3N(C)C)n2)C(F)(F)F)cc1
ACDLabs 10.04O=S(=O)(NC)c1ccc(cc1)Nc2nc(c(cn2)C(F)(F)F)NC3CCCC3N(C)C
OpenEye OEToolkits 1.5.0CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)NC3CCCC3N(C)C)C(F)(F)F
OpenEye OEToolkits 1.5.0CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)N[C@@H]3CCC[C@H]3N(C)C)C(F)(F)F
CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[CH]3CCC[CH]3N(C)C)n2)C(F)(F)F)cc1
FormulaC19 H25 F3 N6 O2 S
Name4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
ChEMBLCHEMBL509485
DrugBankDB08341
ZINCZINC000040847257
PDB chain6yvy Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yvy Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Resolution1.918 Å
Binding residue
(original residue number in PDB)		R426 I428 G429 V436 A452 M499 C502 T503 G505 E506 L553
Binding residue
(residue number reindexed from 1)		R15 I17 G18 V25 A41 M88 C91 T92 G94 E95 L142
Annotation score1
Binding affinityBindingDB: IC50=3800nM
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
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Biological Process
External links
PDB RCSB:6yvy, PDBe:6yvy, PDBj:6yvy
PDBsum6yvy
PubMed33497606
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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