Structure of PDB 5tg1 Chain A Binding Site BS01

Receptor Information
>5tg1 Chain A (length=166) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAG
EFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGA
IASMRIQGRLVHGQSGMLLANAKGMDLGTIPGDCGAPYVHKRGNDWVVCG
VHAAATKSNTVVCAVQ
Ligand information
Ligand IDV56
InChIInChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1
InChIKeyQEKFPTDBWSLGJK-ACRUOGEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCCC[C@H](OC(=O)N1)c2cccc(c2)Cl)CO
OpenEye OEToolkits 2.0.6CC(C)CC1C(=O)NC(CCC(=O)NCCCCCC(OC(=O)N1)c2cccc(c2)Cl)CO
CACTVS 3.385CC(C)C[CH]1NC(=O)O[CH](CCCCCNC(=O)CC[CH](CO)NC1=O)c2cccc(Cl)c2
ACDLabs 12.01O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl
CACTVS 3.385CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCCNC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2
FormulaC24 H36 Cl N3 O5
Name(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
ChEMBL
DrugBank
ZINCZINC000584905709
PDB chain5tg1 Chain A Residue 203 [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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PDB5tg1 Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H30 I109 Q110 G133 T134 I135 P136 C139 A158 A159 A160
Binding residue
(residue number reindexed from 1)		H27 I106 Q107 G128 T129 I130 P131 C134 A153 A154 A155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5tg1, PDBe:5tg1, PDBj:5tg1
PDBsum5tg1
PubMed28038326
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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