Structure of PDB 6bic Chain B Binding Site BS01

Receptor Information
>6bic Chain B (length=164) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTVKEFFGEPLSSIAI
HQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAV
RMGAIASMRIQGRLVHGQSGMLLGTIPGDCGAPYVHKRGNDWVVCGVHAA
ATKSGNTVVCAVQA
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 B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 C139 H157 A158 A160 T161
Binding residue
(residue number reindexed from 1)		H32 I110 Q111 T125 I126 C130 H148 A149 A151 T152
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6bic, PDBe:6bic, PDBj:6bic
PDBsum6bic
PubMed30883881
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

[Back to BioLiP]