Structure of PDB 5e0h Chain A Binding Site BS01

Receptor Information
>5e0h 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]
HAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAI
HQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAV
RMGAIASMRIQGRLVHGQSGMLLDLGTIPGDCGAPYVHKRGNDWVVCGVH
AAATKSGNTVVCAVQA
Ligand information
Ligand ID5LH
InChIInChI=1S/C27H39N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15,18,20,22-23,35H,6,9-14,16-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1
InChIKeySAMHMGNFOZHCAI-PMVMPFDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO
CACTVS 3.385CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.4CC(C)CC1C(=O)NC(CCC(=O)NCCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO
CACTVS 3.385CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
FormulaC27 H39 N7 O6
Name(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
ChEMBL
DrugBank
ZINCZINC000205486768
PDB chain5e0h 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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PDB5e0h Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H30 I109 Q110 T134 I135 P136 C139 H157 A158 A159 A160
Binding residue
(residue number reindexed from 1)		H31 I110 Q111 T127 I128 P129 C132 H150 A151 A152 A153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.62,IC50=2.4uM
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:5e0h, PDBe:5e0h, PDBj:5e0h
PDBsum5e0h
PubMed27235842
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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