Structure of PDB 5tg2 Chain A Binding Site BS01

Receptor Information
>5tg2 Chain A (length=162) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQ
AGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRM
GAIASMRIQGRLVHGQSGMLLTGANAKGDCGAPYVHKRGNDWVVCGVHAA
ATGNTVVCAVQA
Ligand information
Ligand IDV69
InChIInChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1
InChIKeyRKQBXGIWUUASPA-ZCNNSNEGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCC1CCCCCNC(=O)CCC(NC(=O)C(NC(=O)O1)CC(C)C)CO
OpenEye OEToolkits 2.0.6CCCCC[C@@H]1CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)O1)CC(C)C)CO
CACTVS 3.385CCCCC[C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)O1
ACDLabs 12.01CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O
CACTVS 3.385CCCCC[CH]1CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)O1
FormulaC23 H43 N3 O5
Name(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
ChEMBL
DrugBank
ZINCZINC000584905710
PDB chain5tg2 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5tg2 Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H30 I109 Q110 C139 A158 A159 A160
Binding residue
(residue number reindexed from 1)		H29 I108 Q109 C130 A149 A150 A151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.49,IC50=3.2uM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.66: calicivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5tg2, PDBe:5tg2, PDBj:5tg2
PDBsum5tg2
PubMed28038326
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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