PDB Entry (5wkm)
PDB ID: 5wkm Resolution: 2.25 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:   (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Canonical SMILES:   CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O
Standard InChI:   InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22+/m0/s1
HET Code:   B6Y PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C26H46N4O10S Mol. Weight:   606.29346 logP:   1.5242
HBD:   5 HBA:   9
#Rotatable Bonds:   11 TPSA:   200.67
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 148 A 22.03 15.53 Alpha-Hydroxy Sulfonic Acid
Binding Affinity
-