Structure of PDB 4xbc Chain A Binding Site BS01

Receptor Information
>4xbc 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]
HMAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIA
IHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLA
VRMGAIASMRIQGRLVHGQSGMLLLGTIPGDCGAPYVHKRGNDWVVCGVH
AAATKSGNTVVCAVQAGEGETALE
Ligand information
Ligand IDM40
InChIInChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19?,20?,23?/m0/s1
InChIKeyJRFNCWJMGHZHFL-VJWVULDSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O
CACTVS 3.385OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S(=O)(=O)O
OpenEye OEToolkits 1.9.2c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O)S(=O)(=O)O
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3
FormulaC24 H35 N3 O8 S
Name(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain4xbc Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xbc Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H30 E54 Q110 R112 T134 C139 H157 A158 A159 A160 K162
Binding residue
(residue number reindexed from 1)		H32 E56 Q112 R114 T127 C132 H150 A151 A152 A153 K155
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:4xbc, PDBe:4xbc, PDBj:4xbc
PDBsum4xbc
PubMed25761614
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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