Structure of PDB 3f66 Chain B Binding Site BS01

Receptor Information
>3f66 Chain B (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKKIHCAVKSLNEV
SQFLTEGIIMKDFSHPNVLSLLGICLRSPLVVLPYMKHGDLRNFIRNETH
NPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFG
LARDMYDKEYYSAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRG
APPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSF
SELVSRISAIFSTFIGEHY
Ligand information
Ligand IDIHX
InChIInChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3
InChIKeyQNCYYRHIUFGGJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c3cc1ncc(nc1c(c2cccc(O)c2)c3)N4CCN(C)CC4
CACTVS 3.341CN1CCN(CC1)c2cnc3cc(cc(c4cccc(O)c4)c3n2)C(F)(F)F
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2cnc3cc(cc(c3n2)c4cccc(c4)O)C(F)(F)F
FormulaC20 H19 F3 N4 O
Name3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
ChEMBLCHEMBL462712
DrugBankDB07969
ZINCZINC000040873944
PDB chain3f66 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f66 Discovery of a novel series of quinoxalines as inhibitors of c-Met kinase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I1084 A1108 L1157 Y1159 M1160 M1211
Binding residue
(residue number reindexed from 1)		I23 A43 L83 Y85 M86 M137
Annotation score1
Binding affinityMOAD: ic50=0.9uM
BindingDB: IC50=900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 A163
Enzyme Commision number 2.7.10.1: receptor 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:3f66, PDBe:3f66, PDBj:3f66
PDBsum3f66
PubMed19059779
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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