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 |
||
- |