Structure of PDB 8an8 Chain B Binding Site BS01

Receptor Information
>8an8 Chain B (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKKIHCAVK
SEVSQFLTEGIIMKDFSHPNVLSLLGICSPLVVLPYMKHGDLRNFIRNET
HNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADF
GLARDMYDKEYYLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAP
PYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSE
LVSRISAIFSTFI
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 B Residue 1402 [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)		I1084 A1108 K1110 E1120 V1121 S1122 L1125 L1157 P1158 M1160 D1222 F1223 G1224
Binding residue
(residue number reindexed from 1)		I27 A48 K50 E52 V53 S54 L57 L84 P85 M87 D149 F150 G151
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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