Structure of PDB 6i8z Chain A Binding Site BS01

Receptor Information
>6i8z 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
DFGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVK
NNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLS
TILEEEKAQQE
Ligand information
Ligand IDH82
InChIInChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)/p+1
InChIKeyQUSSZSMDFABHLI-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[NH+]1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc5c4C(=O)CC5)C(F)(F)F
CACTVS 3.385COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5
FormulaC28 H29 F3 N5 O4
Name3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6i8z 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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PDB6i8z Highly Selective PTK2 Proteolysis Targeting Chimeras to Probe Focal Adhesion Kinase Scaffolding Functions.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		I428 A452 M499 E500 L501 C502 T503 G505 E506 L553 G563 D564 L567
Binding residue
(residue number reindexed from 1)		I15 A39 M86 E87 L88 C89 T90 G92 E93 L140 G150 D151 L154
Annotation score1
Binding affinityMOAD: ic50=17nM
PDBbind-CN: -logKd/Ki=7.80,IC50=15.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 R550 N551 D564
Catalytic site (residue number reindexed from 1) D133 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:6i8z, PDBe:6i8z, PDBj:6i8z
PDBsum6i8z
PubMed30739444
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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