Structure of PDB 3ctj Chain A Binding Site BS01

Receptor Information
>3ctj Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDN
DGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSE
GSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKF
VHRDLAARNCMLDEKFTVKVADFLPVKWMALESLQTQKFTTKSDVWSFGV
LLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWH
PKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand ID320
InChIInChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
InChIKeyBMPOCDJEXAXXEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F
ACDLabs 10.04Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
CACTVS 3.341Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1
FormulaC22 H16 F2 N4 O3
Name2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
ChEMBLCHEMBL503090
DrugBankDB06997
ZINCZINC000016052749
PDB chain3ctj Chain A Residue 2001 [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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PDB3ctj Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A1108 M1131 L1157 Y1159 M1160 M1211 V1220 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		A58 M81 L107 Y109 M110 M161 V170 A171 D172 F173
Annotation score1
Binding affinityMOAD: ic50=0.11uM
PDBbind-CN: -logKd/Ki=7.46,IC50=0.035uM
BindingDB: IC50=110nM
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:3ctj, PDBe:3ctj, PDBj:3ctj
PDBsum3ctj
PubMed18479916
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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