Structure of PDB 3dkf Chain A Binding Site BS01

Receptor Information
>3dkf Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKK
IHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPL
VVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRD
LAARNCMLDEKFTVKVADFGLARDMYKLPVKWMALESLQTQKFTTKSDVW
SFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVML
KCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVKE
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 chain3dkf 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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PDB3dkf SGX523 is an exquisitely selective, ATP-competitive inhibitor of the MET receptor tyrosine kinase with antitumor activity in vivo.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I1084 A1108 L1157 Y1159 M1160 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I35 A54 L103 Y105 M106 D110 R154 M157 A167 D168 Y176
Annotation score1
Binding affinityMOAD: Ki=2.7nM
PDBbind-CN: -logKd/Ki=8.57,Ki=2.7nM
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) D150 A152 R154 N155 D168
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:3dkf, PDBe:3dkf, PDBj:3dkf
PDBsum3dkf
PubMed19934279
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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