Structure of PDB 3ccn Chain A Binding Site BS01

Receptor Information
>3ccn Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHCAVK
SLNREVSQFLTEGIIMKDFSHPNVLSLLGICLPLVVLPYMKHGDLRNFIR
NETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKV
ADFGLARDMYDKEYYSVHKTGAKLPVKWMALESLQTQKFTTKSDVWSFGV
LLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWH
PKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand IDLKG
InChIInChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
InChIKeyZGJYGQLGSXWEMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O
ACDLabs 10.04n1c(ccc2nnc(n12)Cc3ccc(O)cc3)c4ccccc4
FormulaC18 H14 N4 O
Name4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
ChEMBLCHEMBL495898
DrugBankDB08111
ZINCZINC000016052803
PDB chain3ccn 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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PDB3ccn Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A1108 L1157 M1160 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		A48 L87 M90 D94 R138 M141 A151 D152 Y160
Annotation score1
Binding affinityMOAD: ic50=120nM
PDBbind-CN: -logKd/Ki=6.92,IC50=120nM
BindingDB: IC50=120nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 A172
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:3ccn, PDBe:3ccn, PDBj:3ccn
PDBsum3ccn
PubMed18426196
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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