Structure of PDB 5t3q Chain A Binding Site BS01

Receptor Information
>5t3q Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGHFGCVYHGTLLDND
GKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEG
SPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFV
HRDLAARNCMLDEKFTVKVADLPVKWMALESLQTQKFTTKSDVWSFGVLL
WELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPK
AEMRPSFSELVSRISAIFSTFIGEHYVH
Ligand information
Ligand ID75H
InChIInChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
InChIKeyUYMSIPINLJNNOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=C(C(=O)N(N1CC(C)(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC
CACTVS 3.385COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
ACDLabs 12.01COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5
FormulaC31 H29 F N4 O5
NameN-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL445799
DrugBank
ZINCZINC000043201708
PDB chain5t3q Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5t3q Discovery of AMG337: Using structure guided scaffold hydridization to optimize physicochemical properties and target coverage of a MET kinase inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 F1124 M1131 L1157 Y1159 M1160 M1211 D1222
Binding residue
(residue number reindexed from 1)		I35 V41 A57 F73 M80 L106 Y108 M109 M160 D171
Annotation score1
Binding affinityBindingDB: Ki=2.7nM,IC50=2.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D153 A155 R157 N158 D171
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:5t3q, PDBe:5t3q, PDBj:5t3q
PDBsum5t3q
PubMed
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

[Back to BioLiP]