Structure of PDB 3u6h Chain A Binding Site BS01

Receptor Information
>3u6h Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDN
DGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSE
GSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKF
VHRDLAARNCMLDEKFTVKVADFGPVKWMALESLQTQKFTTKSDVWSFGV
LLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWH
PKAEMRPSFSELVSRISAIFSTFIGEHYVH
Ligand information
Ligand ID03X
InChIInChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
InChIKeySBLMCLDRWJNEJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4=O)c5ccccc5)cc3F)c2cc1OC
OpenEye OEToolkits 1.7.2CC1=C(C(=O)N(N1C)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
ACDLabs 12.01Fc3c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)C
FormulaC29 H25 F N4 O5
NameN-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL2031893
DrugBank
ZINCZINC000071996259
PDB chain3u6h Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u6h Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I1084 F1089 V1092 A1108 F1124 E1127 M1131 L1157 Y1159 M1160 M1211 D1222 F1223
Binding residue
(residue number reindexed from 1)		I34 F39 V42 A58 F74 E77 M81 L107 Y109 M110 M161 D172 F173
Annotation score1
Binding affinityMOAD: Ki=1nM
PDBbind-CN: -logKd/Ki=9.00,Ki=1.0nM
BindingDB: IC50=1.000000nM,Ki=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D154 A156 R158 N159 D172
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:3u6h, PDBe:3u6h, PDBj:3u6h
PDBsum3u6h
PubMed22320343
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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