Structure of PDB 8au5 Chain A Binding Site BS01

Receptor Information
>8au5 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]
QHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIHCAVKSLNREVSQFLT
EGIIMKDFSHPNVLSLLGICLRSPLVVLPYMKHGDLRNFIRNETHNPTVK
DLIGFGLQVAKGMKYLASKKIVHRDLAARNCMLDEKFTVKVADFGLARDM
YDKEYYSVKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGA
PPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFS
ELVSRISAIFSTFIG
Ligand information
Ligand ID3E8
InChIInChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
InChIKeyAHYMHWXQRWRBKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N
CACTVS 3.385CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3
ACDLabs 12.01N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
FormulaC29 H28 N6 O2
Name3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
ChEMBLCHEMBL3402762
DrugBankDB15133
ZINCZINC000043202335
PDB chain8au5 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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PDB8au5 Biophysical and structural characterization of the impact of c-MET phosphorylation on Tepotinib binding
Resolution2.72 Å
Binding residue
(original residue number in PDB)		I1084 A1108 P1158 Y1159 M1160 K1161 D1164 R1208 M1211 A1221 Y1230
Binding residue
(residue number reindexed from 1)		I18 A37 P79 Y80 M81 K82 D85 R129 M132 A142 Y151
Annotation score1
Enzymatic activity
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:8au5, PDBe:8au5, PDBj:8au5
PDBsum8au5
PubMed37806493
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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