PDB Entry (5wkk)
PDB ID: 5wkk Resolution: 1.55 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29544147 DOI: 10.1016/j.ejmech.2018.03.004
Protein
Protein Name: Replicase polyprotein 1a
Uniprot ID/ACC: K9N638 (R1A_MERS1) Organism: Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012) (MERS-CoV) (Betacoronavirus England 1)
Gene Symbol: 1a Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]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)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O
Standard InChI:   InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21+/m0/s1
HET Code:   B3G PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C22H32ClN3O8S Mol. Weight:   533.15985 logP:   1.2406
HBD:   5 HBA:   7
#Rotatable Bonds:   12 TPSA:   171.13
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 148 A 20.11 15.79 Alpha-Hydroxy Sulfonic Acid
Binding Affinity
-