Structure of PDB 5wej Chain A Binding Site BS01

Receptor Information
>5wej Chain A (length=172) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIH
QAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVR
MGAIASMRIQRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVHKRGNDW
VVCGVHAAATKSGNTVVCAVQA
Ligand information
Ligand IDV45
InChIInChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1
InChIKeyHPMLVVHQNDVVJA-ZXBFEJPJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)N2CC(OC2=O)Cc3cccc(c3)Cl
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)N2CC(OC2=O)Cc3cccc(c3)Cl
CACTVS 3.385CC(C)C[C@H](N1C[C@H](Cc2cccc(Cl)c2)OC1=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
CACTVS 3.385CC(C)C[CH](N1C[CH](Cc2cccc(Cl)c2)OC1=O)C(=O)N[CH](C[CH]3CCNC3=O)C=O
ACDLabs 12.01C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl
FormulaC23 H30 Cl N3 O5
Name(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
ChEMBLCHEMBL4173836
DrugBank
ZINC
PDB chain5wej 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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PDB5wej Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H30 I109 T134 C139 H157 A158 A159 A160
Binding residue
(residue number reindexed from 1)		H30 I109 T133 C138 H156 A157 A158 A159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.82,IC50=15.3uM
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:5wej, PDBe:5wej, PDBj:5wej
PDBsum5wej
PubMed29227928
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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