Structure of PDB 5e0g Chain A Binding Site BS01

Receptor Information
>5e0g Chain A (length=173) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIA
IHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLA
VRMGAIASMRIQGRLVHGQSGMLLTGANAKGLGTIPGDCGAPYVHKRGND
WVVCGVHAAATKSGNTVVCAVQA
Ligand information
Ligand ID5LG
InChIInChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1
InChIKeySZXOIWBJCNDQNX-BVSLBCMMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)CC1C(=O)NC(CCC(=O)NCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO
CACTVS 3.385CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.4CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO
CACTVS 3.385CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
FormulaC26 H37 N7 O6
Name(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
ChEMBL
DrugBank
ZINCZINC000584904903
PDB chain5e0g Chain A Residue 202 [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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PDB5e0g Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Resolution1.2 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)		H32 I111 Q112 G133 T134 I135 P136 C139 A158 A159 A160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
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:5e0g, PDBe:5e0g, PDBj:5e0g
PDBsum5e0g
PubMed27235842
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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