Structure of PDB 3f82 Chain A Binding Site BS01

Receptor Information
>3f82 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIHCAV
KSLNRGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHG
DLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLD
EKFTVKVADFGKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAP
PYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSE
LVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand ID353
InChIInChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
InChIKeyVNBRGSXVFBYQNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc4c(nccc4Oc1ccc(cc1F)NC(=O)C3=C(OCC)C=CN(c2ccc(F)cc2)C3=O)N
OpenEye OEToolkits 1.5.0CCOC1=C(C(=O)N(C=C1)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N
CACTVS 3.341CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4
FormulaC25 H19 Cl F2 N4 O4
NameN-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
ChEMBLCHEMBL460702
DrugBankDB12064
ZINCZINC000039716080
PDB chain3f82 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f82 Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V1092 A1108 K1110 F1124 E1127 M1131 F1134 L1157 M1160 F1200 H1202 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		V38 A49 K51 F61 E64 M68 F71 L94 M97 F137 H139 M148 A158 D159 F160
Annotation score1
Binding affinityMOAD: Ki=4.6nM
PDBbind-CN: -logKd/Ki=8.34,Ki=4.6nM
BindingDB: IC50=3.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159
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:3f82, PDBe:3f82, PDBj:3f82
PDBsum3f82
PubMed19260711
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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