Structure of PDB 6sd9 Chain A Binding Site BS01

Receptor Information
>6sd9 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKS
LNREVSQFLTEGIIMKDFSHPNVLSLLGICLPLVVLPYMKHGDLRNFIRN
ETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVA
DFGLAREYYSTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRG
APPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSF
SELVSRISAIFSTFI
Ligand information
Ligand ID88Z
InChIInChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
InChIKeyCXQHYVUVSFXTMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
CACTVS 3.352COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
FormulaC34 H34 F2 N4 O6
NameN-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
ChEMBLCHEMBL1230609
DrugBankDB12307
ZINCZINC000043204048
PDB chain6sd9 Chain A Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sd9 Structural and Molecular Insight into Resistance Mechanisms of First Generation cMET Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 K1110 E1127 M1131 F1134 Y1159 M1160 M1211 V1220 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I23 V31 A47 K49 E61 M65 F68 Y88 M89 M140 V149 A150 D151 F152
Annotation score1
Binding affinityBindingDB: IC50=0.400000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D133 R137 N138 D151
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:6sd9, PDBe:6sd9, PDBj:6sd9
PDBsum6sd9
PubMed31531204
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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