Structure of PDB 3cth Chain A Binding Site BS01

Receptor Information
>3cth Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDND
GKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEG
SPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFV
HRDLAARNCMLDEKFTVKVADFGNKTGAKLPVKWMALESLQTQKFTTKSD
VWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEV
MLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand ID319
InChIInChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)
InChIKeyUSBSTVPJNQLYEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc(c3)N)F
ACDLabs 10.04Fc1ccc(cc1)CC(=O)NC(=O)Nc3ccc(Oc2ccnc(N)c2)c(F)c3
FormulaC20 H16 F2 N4 O3
NameN-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
ChEMBLCHEMBL527066
DrugBankDB06995
ZINCZINC000020148999
PDB chain3cth Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cth Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A1108 K1110 E1127 M1131 F1134 L1157 Y1159 M1160 H1202 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		A57 K59 E76 M80 F83 L106 Y108 M109 H151 M160 A170 D171 F172
Annotation score1
Binding affinityMOAD: ic50=0.035uM
PDBbind-CN: -logKd/Ki=6.96,IC50=0.11uM
BindingDB: IC50=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D153 A155 R157 N158 D171 A178
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:3cth, PDBe:3cth, PDBj:3cth
PDBsum3cth
PubMed18479916
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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