Structure of PDB 4deg Chain A Binding Site BS01

Receptor Information
>4deg Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHC
AVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSPLVVLPYM
KHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNC
MLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKF
TTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPD
PLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand ID0JJ
InChIInChI=1S/C19H16N8OS/c1-11-7-16(29-26-11)13-3-4-17-23-24-18(27(17)25-13)10-21-14-5-6-20-15-8-12(28-2)9-22-19(14)15/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyQMWKLCXWSJTEFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)ccnc2c1
OpenEye OEToolkits 1.7.6Cc1cc(sn1)c2ccc3nnc(n3n2)CNc4ccnc5c4ncc(c5)OC
ACDLabs 12.01n4n1c(nnc1CNc2c3ncc(OC)cc3ncc2)ccc4c5snc(c5)C
FormulaC19 H16 N8 O S
Name7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
ChEMBLCHEMBL566685
DrugBank
ZINCZINC000045245710
PDB chain4deg Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4deg Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I1084 A1108 M1160 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I33 A51 M100 D104 R148 M151 A161 D162 Y170
Annotation score1
Binding affinityMOAD: ic50=6nM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: IC50=3nM,Ki=3.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162 A183
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:4deg, PDBe:4deg, PDBj:4deg
PDBsum4deg
PubMed22595176
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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