Structure of PDB 6sdc Chain A Binding Site BS01

Receptor Information
>6sdc Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDGK
KIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSP
LVVLPYMKHGDLRNFIRNHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDL
AARNCMLDEKFTVKVADFGLARVMYDKEYYSVAKLPVKWMALESLQTQKF
TTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPD
PLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
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 chain6sdc 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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PDB6sdc Structural and Molecular Insight into Resistance Mechanisms of First Generation cMET Inhibitors.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 K1110 E1127 M1131 F1134 L1157 Y1159 M1160 K1161 F1200 H1202 M1211 V1220 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I33 V41 A55 K57 E74 M78 F81 L104 Y106 M107 K108 F145 H147 M156 V165 A166 D167 F168
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) D149 R153 N154 D167
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:6sdc, PDBe:6sdc, PDBj:6sdc
PDBsum6sdc
PubMed31531204
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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