PDB Entry (3zva) |
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PDB ID: 3zva | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23388726 | DOI: 10.1128/JVI.01123-12 | |
Protein |
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Protein Name: Genome polyprotein | |
Uniprot ID/ACC: A1E4A3 (A1E4A3_HED68) | Organism: Human enterovirus D68 (EV68) (EV-68) |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: ethyl (2E,4S)-4-[(2S)-2-{[(benzyloxy)carbonyl]amino}-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)OCc3ccccc3 | ||
Standard InChI: InChI=1S/C28H33N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-14,22-24H,2,15-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/b14-13+/t22-,23+,24-/m0/s1 | ||
HET Code: G75 | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C28H33N3O6 | Mol. Weight: 507.23694 | logP: 2.6544 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 12 | TPSA: 122.83 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 147 | A | 32.42 | 15.0 | Vinyl Carbonyl |
Binding Affinity |
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