Structure of PDB 6bic Chain A Binding Site BS01

Receptor Information
>6bic 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]
HAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTEFFGEPLSSIAIHQA
GEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMG
AIASMRIQGRLVHGQSGMLLDLGTIPGDCGAPYVHKRNDWVVCGVHAAAT
KSGNTVVCAVQA
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 chain6bic 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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PDB6bic Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H30 I109 Q110 T134 I135 P136 C139 H157 A158 A159 A160 T161 K162
Binding residue
(residue number reindexed from 1)		H31 I107 Q108 T124 I125 P126 C129 H146 A147 A148 A149 T150 K151
Annotation score1
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:6bic, PDBe:6bic, PDBj:6bic
PDBsum6bic
PubMed30883881
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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