PDB Entry (2zu4) |
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PDB ID: 2zu4 | Resolution: 1.93 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19144641 | DOI: 10.1074/jbc.M807947200 | |
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: TG-0204998 | ||
Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2 | ||
Standard InChI: InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-13,20,23-26H,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b13-12+/t23-,24+,25-,26-/m0/s1 | ||
HET Code: ZU3 | PubChem: 59016378 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C32H47N5O7 | Mol. Weight: 613.34753 | logP: 2.1308 |
HBD: 5 | HBA: 7 | |
#Rotatable Bonds: 15 | TPSA: 171.8 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 145 | A | 17.88 | 15.12 | Vinyl Carbonyl |
Binding Affinity |
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Database Name | Value |
PDBBind | Ki : 38 nM |