Structure of PDB 5e0j Chain A Binding Site BS01

Receptor Information
>5e0j Chain A (length=174) 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
RMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVHKRGN
DWVVCGVHAAATKSGNTVVCAVQA
Ligand information
Ligand ID5LJ
InChIInChI=1S/C33H49N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21,24,26,28-29,41H,1-3,5-6,9-12,15-20,22-23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1
InChIKeyITOVOSDUKDWVAY-ZXRKZBAXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
OpenEye OEToolkits 2.0.4c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCCCCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO
OpenEye OEToolkits 2.0.4c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO
CACTVS 3.385OC[C@@H]1CCC(=O)NCCCCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
FormulaC33 H49 N7 O6
Name(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
ChEMBL
DrugBank
ZINCZINC000584904788
PDB chain5e0j Chain A Residue 204 [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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PDB5e0j 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 E54 M107 I109 Q110 R112 L132 C139 A158 A159 A160 V168
Binding residue
(residue number reindexed from 1)		H31 E55 M108 I110 Q111 R113 L133 C140 A159 A160 A161 V169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.21,IC50=6.1uM
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:5e0j, PDBe:5e0j, PDBj:5e0j
PDBsum5e0j
PubMed27235842
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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