Structure of PDB 3dkg Chain A Binding Site BS01

Receptor Information
>3dkg 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]
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVICVYHGTLLDKKIHCA
VKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLP
YMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAAR
NCMLDEKFTVKVADFGLARLPVKWMALESLQTQKFTTKSDVWSFGVLLWE
LMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAE
MRPSFSELVSRISAIFSTFIGEHYVHVNATY
Ligand information
Ligand IDSX8
InChIInChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
InChIKeyBCZUAADEACICHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
ACDLabs 10.04n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
OpenEye OEToolkits 1.5.0Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5
FormulaC18 H13 N7 S
Name6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
ChEMBLCHEMBL1236107
DrugBankDB06314
ZINCZINC000039129916
PDB chain3dkg Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dkg SGX523 is an exquisitely selective, ATP-competitive inhibitor of the MET receptor tyrosine kinase with antitumor activity in vivo.
Resolution1.91 Å
Binding residue
(original residue number in PDB)
I1084 A1108 L1157 Y1159 M1160 D1164 R1208 M1211 A1221 D1222 A1226
Binding residue
(residue number reindexed from 1)
I35 A50 L99 Y101 M102 D106 R150 M153 A163 D164 A168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,Ki<10uM
BindingDB: IC50=4.0nM,Kd=0.820000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164
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

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Molecular Function

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Biological Process
External links
PDB RCSB:3dkg, PDBe:3dkg, PDBj:3dkg
PDBsum3dkg
PubMed19934279
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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