Structure of PDB 6sdd Chain A Binding Site BS01

Receptor Information
>6sdd Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVQAVQHVVIGPSSLIVHFNEVIGHFGCVYHGTLLDNDGKKIHCAVKSLN
VSQFLTEGIIMKDFSHPNVLSLLGICLRSPLVVLPYMKHGDLRNFIRNET
HNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADF
GLARVMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLL
WELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPK
AEMRPSFSELVSRISAIFSTF
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 chain6sdd Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sdd Structural and Molecular Insight into Resistance Mechanisms of First Generation cMET Inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		A1108 K1110 M1131 L1157 M1160 F1200 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		A45 K47 M61 L84 M87 F127 M138 A148 D149 F150
Annotation score1
Binding affinityBindingDB: IC50=3.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D131 R135 N136 D149
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sdd, PDBe:6sdd, PDBj:6sdd
PDBsum6sdd
PubMed31531204
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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