Structure of PDB 8an8 Chain A Binding Site BS01

Receptor Information
>8an8 Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSLIVHFNEVIGRGHFGCVYHGTLLKIHCAVKSGEVSQFLTEGIIMFSH
PNVLSLLGICLPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKG
MKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYPVKWMA
LESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRR
LLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI
Ligand information
Ligand IDMDI
InChIInChI=1S/C27H26F2N4O/c1-15-9-11-19(17-10-12-18-16(2)31-32-22(18)14-17)20-6-4-8-23(24(15)20)33(3)27(34)25-21(26(28)29)7-5-13-30-25/h5,7,9-14,23,26H,4,6,8H2,1-3H3,(H,31,32)/t23-/m1/s1
InChIKeyZGVMLURVURNUQI-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1C(CCC2)N(C)C(=O)c3c(cccn3)C(F)F)c4ccc5c(n[nH]c5c4)C
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1[C@@H](CCC2)N(C)C(=O)c3c(cccn3)C(F)F)c4ccc5c(n[nH]c5c4)C
CACTVS 3.385CN([CH]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F
CACTVS 3.385CN([C@@H]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F
FormulaC27 H26 F2 N4 O
Name3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
ChEMBLCHEMBL5272595
DrugBank
ZINC
PDB chain8an8 Chain A Residue 1405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8an8 Discovery of a selective c-MET inhibitor with a novel binding mode
Resolution2.394 Å
Binding residue
(original residue number in PDB)		F1089 A1108 K1110 E1120 V1121 S1122 L1125 L1157 Y1159 M1160 M1211 D1222 F1223
Binding residue
(residue number reindexed from 1)		F17 A31 K33 E36 V37 S38 L41 L66 Y68 M69 M120 D131 F132
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:8an8, PDBe:8an8, PDBj:8an8
PDBsum8an8
PubMed35987508
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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