PDB Entry (1wof)
PDB ID: 1wof Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16128623 DOI: 10.1371/journal.pbio.0030324
Protein
Protein Name: Replicase polyprotein 1ab
Uniprot ID/ACC: P0C6X7 (R1AB_SARS) Organism: Severe acute respiratory syndrome coronavirus (SARS-CoV)
Gene Symbol: rep Gene ID: 1489680
Protein Class: HYDROLASE
Ligand
Ligand Name:   N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c2cc(on2)C
Standard InChI:   InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
HET Code:   I12 PubChem:   15959287
DrugBank:   DB04710 ChEMBL:   CHEMBL1233488
Molecular Formula:   C30H46N6O8 Mol. Weight:   618.3377 logP:   0.90332
HBD:   5 HBA:   9
#Rotatable Bonds:   16 TPSA:   197.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 145 A 22.48 14.93 Vinyl Carbonyl
Binding Affinity
-