Structure of PDB 4dei Chain A Binding Site BS01

Receptor Information
>4dei Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKIH
CAVKSLNRIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPY
MKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARN
CMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQK
FTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCP
DPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand ID0JL
InChIInChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyACDVIHRBYWUYPZ-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
CACTVS 3.370COCCOc1cnc2ccc(cc2c1)[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
OpenEye OEToolkits 1.7.6Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O
ACDLabs 12.01O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C
OpenEye OEToolkits 1.7.6Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O
FormulaC23 H22 N6 O3 S
Name3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
ChEMBLCHEMBL2029678
DrugBank
ZINCZINC000068152009
PDB chain4dei 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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PDB4dei Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I1084 A1108 Y1159 M1160 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I32 A52 Y100 M101 D105 R149 M152 A162 D163 Y171
Annotation score1
Binding affinityMOAD: ic50=1nM
PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D145 A147 R149 N150 D163 A184
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:4dei, PDBe:4dei, PDBj:4dei
PDBsum4dei
PubMed22595176
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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