Structure of PDB 4d4v Chain B Binding Site BS01

Receptor Information
>4d4v Chain B (length=255) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSV
REKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVR
KFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGD
FGLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDV
IGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILE
EEKLQ
Ligand information
Ligand IDKB8
InChIInChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3
InChIKeyZKHOZLXKYFBVMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3
ACDLabs 12.01FC(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C
CACTVS 3.385Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F
FormulaC15 H16 F3 N3
Name6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
ChEMBLCHEMBL2441619
DrugBank
ZINCZINC000000170719
PDB chain4d4v Chain B Residue 1691 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d4v Allosteric Regulation of Focal Adhesion Kinase by Pip2 and ATP.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I428 A452 K454 M499 E506 L553
Binding residue
(residue number reindexed from 1)		I14 A38 K40 M85 E92 L139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4d4v, PDBe:4d4v, PDBj:4d4v
PDBsum4d4v
PubMed25650936
UniProtQ00944|FAK1_CHICK Focal adhesion kinase 1 (Gene Name=PTK2)

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