PDB Entry (6wtt) |
||
| ||
PDB ID: 6wtt | Resolution: 2.15 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32511378 | DOI: 10.1101/2020.04.20.051581 | |
Protein |
|
Protein Name: Replicase polyprotein 1ab | |
Uniprot ID/ACC: P0DTD1 (R1AB_SARS2) | Organism: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) |
Gene Symbol: rep | Gene ID: 43740578 |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: (R,S)-GC376 | ||
Canonical SMILES: CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O | ||
Standard InChI: InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20+/m0/s1 | ||
HET Code: B1S | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C21H31N3O8S | Mol. Weight: 485.1832 | logP: 0.5447 |
HBD: 5 | HBA: 7 | |
#Rotatable Bonds: 11 | TPSA: 171.13 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Hemi(thio)acetalization | CYS 145 | C | 20.61 | 14.32 | Alpha-Hydroxy Sulfonic Acid |
Binding Affinity |
||
- |