Structure of PDB 5hor Chain A Binding Site BS01

Receptor Information
>5hor Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVQHVVIGPGCVYHGTLKIHCAVKSVSQFLTEGIIMKDFSHPNVLSLLG
ICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKF
LASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMLPVKWTALESLQTQK
FTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCP
DPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATY
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 chain5hor 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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PDB5hor 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).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A1108 L1157 Y1159 M1160 K1161 G1163 D1164 R1208 M1211 A1221 D1222
Binding residue
(residue number reindexed from 1)		A23 L63 Y65 M66 K67 G69 D70 R114 M117 A127 D128
Annotation score1
Binding affinityMOAD: ic50=6nM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
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) D110 A112 R114 N115 D128
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:5hor, PDBe:5hor, PDBj:5hor
PDBsum5hor
PubMed27355974
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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