Structure of PDB 5hoa Chain A Binding Site BS01

Receptor Information
>5hoa Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQHVVVYHGTLKIHCAVKQFLTEGIIMKDFSHPNVLSLLGVLPYMKHGD
LRNFIRNETHNPTVKDLIGFGLQVAKGMKFVASKKFVHRDLAARNCMLDE
KFTVKVADFGLARLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGA
PPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFS
ELVSRISAIFSTFIGEHYVHVNATY
Ligand information
Ligand ID63K
InChIInChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)
InChIKeyODIUNTQOXRXOIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCCN6CCOCC6)sc5c4)n3n2
OpenEye OEToolkits 2.0.4c1cc(ccc1c2ccc3nnc(n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCCN6CCOCC6)F
ACDLabs 12.01c1cc(ccc1c3ccc2nnc(n2n3)Sc5ccc6nc(NC(NCCN4CCOCC4)=O)sc6c5)F
FormulaC25 H23 F N8 O2 S2
Name1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea
ChEMBLCHEMBL4461070
DrugBankDB15382
ZINC
PDB chain5hoa 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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PDB5hoa Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
Resolution2.14 Å
Binding residue
(original residue number in PDB)		Y1159 M1160 K1161 D1164 R1208 M1211 A1221 D1222
Binding residue
(residue number reindexed from 1)		Y45 M46 K47 D50 R94 M97 A107 D108
Annotation score1
Binding affinityMOAD: ic50=64nM
PDBbind-CN: -logKd/Ki=7.19,IC50=64nM
BindingDB: IC50=204nM,Kd=0.900000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D90 A92 R94 N95 D108
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:5hoa, PDBe:5hoa, PDBj:5hoa
PDBsum5hoa
PubMed27355974
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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