PDB Entry (6vh0)
PDB ID: 6vh0 Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32747425 DOI: 10.1126/scitranslmed.abc5332
Protein
Protein Name: 2'-O-methyltransferase
Uniprot ID/ACC: T2B9U0 (T2B9U0_MERS) Organism: Middle East respiratory syndrome-related coronavirus (MERS-CoV)
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   5-ethyl-1,3-dioxan-5-yl N-[(1S)-3-methyl-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}butyl]carbamate
Canonical SMILES:   C1OCOCC1(CC)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O
Standard InChI:   InChI=1S/C20H33N3O7/c1-4-20(10-28-12-29-11-20)30-19(27)23-16(7-13(2)3)18(26)22-15(9-24)8-14-5-6-21-17(14)25/h9,13-16H,4-8,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16-/m0/s1
HET Code:   QZD PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C20H33N3O7 Mol. Weight:   427.23184 logP:   0.4903
HBD:   3 HBA:   7
#Rotatable Bonds:   10 TPSA:   132.06
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 148 A 20.87 14.56 Aldehyde
Binding Affinity
-