PDB Entry (6bic)
PDB ID: 6bic Resolution: 2.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30883881 DOI: 10.1002/prot.25682
Protein
Protein Name: Genome polyprotein
Uniprot ID/ACC: Q83883 (POLG_NVN68) Organism: Norwalk virus (strain GI/Human/United States/Norwalk/1968) (Hu/NV/NV/1968/US)
Gene Symbol: ORF1 Gene ID: 1491970
Protein Class: HYDROLASE
Ligand
Ligand Name:   benzyl N-[(9S,12S,15S)-9-formyl-12-(2-methylpropyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Canonical SMILES:   c1ccccc1COC(=O)N[C@@H](Cc(cn23)nn3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)NCCC2
Standard InChI:   InChI=1S/C27H37N7O6/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/h3-5,7-8,15-16,18,20,22-23H,6,9-14,17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1
HET Code:   5LH PubChem:   71682338
DrugBank:   - ChEMBL:   CHEMBL2397338
Molecular Formula:   C27H37N7O6 Mol. Weight:   555.2805 logP:   0.6303
HBD:   4 HBA:   9
#Rotatable Bonds:   6 TPSA:   173.41
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 139 A 15.09 14.21 Aldehyde
Binding Affinity
-