Structure of PDB 6w5j Chain A Binding Site BS01

Receptor Information
>6w5j Chain A (length=170) 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
RMGAIASMRIQGRLVHGQSGMLLAKGMDLGTIPGDCGAPYVHKRGNDWVV
CGVHAAATKSGNTVVCAVQA
Ligand information
Ligand IDTKS
InChIInChI=1S/C27H40ClN3O5S/c1-27(2,19-9-6-10-20(28)15-19)16-36-26(35)31-21(13-17-7-4-3-5-8-17)24(33)30-22(25(34)37)14-18-11-12-29-23(18)32/h6,9-10,15,17-18,21-22,25,34,37H,3-5,7-8,11-14,16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t18-,21-,22-,25+/m0/s1
InChIKeyMEDRHFREPGGTSN-OPQSODGTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(c3)Cl
CACTVS 3.385CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)S)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(O)S)c3cccc(c3)Cl
CACTVS 3.385CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(Cl)c3
ACDLabs 12.01C1C(CCCC1)CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(C)(C)c3cc(Cl)ccc3
FormulaC27 H40 Cl N3 O5 S
Name2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6w5j 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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PDB6w5j Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H30 I109 Q110 T134 C139 A158 A159 A160
Binding residue
(residue number reindexed from 1)		H31 I110 Q111 T131 C136 A155 A156 A157
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
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Biological Process
External links
PDB RCSB:6w5j, PDBe:6w5j, PDBj:6w5j
PDBsum6w5j
PubMed32945669
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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