Structure of PDB 3u6i Chain A Binding Site BS01

Receptor Information
>3u6i Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDN
DGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSE
GSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKF
VHRDLAARNCMLDEKFTVKVADFGLPVKWMALESLQTQKFTTKSDVWSFG
VLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCW
HPKAEMRPSFSELVSRISAIFSTFIGEHYVH
Ligand information
Ligand ID044
InChIInChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1
InChIKeyOHLUERTUZNIQEE-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=C(C(=O)N(N1CC(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC
CACTVS 3.370COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[CH](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
ACDLabs 12.01Fc3c(Oc1c2ccc(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)CC(O)C
OpenEye OEToolkits 1.7.2CC1=C(C(=O)N(N1C[C@@H](C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC
CACTVS 3.370COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[C@@H](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
FormulaC30 H27 F N4 O5
NameN-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL518174
DrugBank
ZINCZINC000042876954
PDB chain3u6i Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3u6i Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I1084 F1089 V1092 A1108 F1124 E1127 G1128 M1131 L1157 Y1159 M1160 M1211 D1222 F1223
Binding residue
(residue number reindexed from 1)		I34 F39 V42 A58 F74 E77 G78 M81 L107 Y109 M110 M161 D172 F173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,Ki=1nM
BindingDB: IC50=1nM,Ki=1.9nM
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
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Biological Process
External links
PDB RCSB:3u6i, PDBe:3u6i, PDBj:3u6i
PDBsum3u6i
PubMed22320343
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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