Structure of PDB 5ho6 Chain A Binding Site BS01

Receptor Information
>5ho6 Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQAVQHVVIGPCVYHGTLIHCAVKSVSQFLTEGIIMKDFSHPNVLSLLGI
CGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKK
FVHRDLAARNCMLDEKFTVKVADFGLARLPVKWMALESLQTQKFTTKSDV
WSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVM
LKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATY
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 chain5ho6 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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PDB5ho6 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).
Resolution1.97 Å
Binding residue
(original residue number in PDB)		A1108 L1157 Y1159 M1160 K1161 H1162 G1163 D1164 M1211 D1222 A1226
Binding residue
(residue number reindexed from 1)		A22 L58 Y60 M61 K62 H63 G64 D65 M112 D123 A127
Annotation score1
Binding affinityMOAD: ic50=204nM
PDBbind-CN: -logKd/Ki=6.69,IC50=204nM
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) D105 A107 R109 N110 D123
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:5ho6, PDBe:5ho6, PDBj:5ho6
PDBsum5ho6
PubMed27355974
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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