PDB Entry (5gwz)
PDB ID: 5gwz Resolution: 2.44 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28287727 DOI: 10.1021/acs.jmedchem.7b00103
Protein
Protein Name: Replicase polyprotein 1a
Uniprot ID/ACC: P0C6V6 (R1A_PEDV7) Organism: Porcine epidemic diarrhea virus (strain CV777) (PEDV)
Gene Symbol: 1a Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (phenylmethyl) (4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate
Canonical SMILES:   Cc1onc(c1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C\C(=O)OCc3ccccc3
Standard InChI:   InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12-/t23-,25-,26+,27-,30-/m0/s1
HET Code:   PJE PubChem:   146025593
DrugBank:   - ChEMBL:   -
Molecular Formula:   C35H48N6O8 Mol. Weight:   680.35333 logP:   2.08362
HBD:   5 HBA:   9
#Rotatable Bonds:   17 TPSA:   197.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 144 A 13.19 14.89 Vinyl Carbonyl
Binding Affinity
-