PDB Entry (6vh3)
PDB ID: 6vh3 Resolution: 2.2 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:   (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Canonical SMILES:   CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O
Standard InChI:   InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19+/m0/s1
HET Code:   QYS PubChem:   154572003
DrugBank:   - ChEMBL:   -
Molecular Formula:   C21H35F2N3O8S Mol. Weight:   527.2113 logP:   1.17
HBD:   5 HBA:   7
#Rotatable Bonds:   11 TPSA:   171.13
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 148 A 21.65 14.28 Alpha-Hydroxy Sulfonic Acid
Binding Affinity
-