PDB Entry (3tiu) |
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PDB ID: 3tiu | Resolution: 2.08 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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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 |
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Ligand Name: ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3 | ||
Standard InChI: InChI=1S/C37H48N4O9/c1-5-48-31(42)18-16-28(23-27-20-21-38-33(27)44)39-35(46)30(22-25-12-8-6-9-13-25)40-34(45)29(17-19-32(43)50-37(2,3)4)41-36(47)49-24-26-14-10-7-11-15-26/h6-16,18,27-30H,5,17,19-24H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)(H,41,47)/b18-16+/t27-,28+,29-,30-/m0/s1 | ||
HET Code: G82 | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C37H48N4O9 | Mol. Weight: 692.3421 | logP: 3.2611 |
HBD: 4 | HBA: 9 | |
#Rotatable Bonds: 17 | TPSA: 178.23 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 145 | A | 24.56 | 15.06 | Vinyl Carbonyl |
Binding Affinity |
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