PDB Entry (3zvf) |
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PDB ID: 3zvf | Resolution: 2.5 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-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanamido]-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](COC(C)(C)C)NC(=O)OCc3ccccc3 | ||
Standard InChI: InChI=1S/C35H46N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-17,26-29H,5,18-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b17-16+/t26-,27+,28-,29-/m0/s1 | ||
HET Code: G85 | PubChem: 52914324 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C35H46N4O8 | Mol. Weight: 650.33154 | logP: 2.9543 |
HBD: 4 | HBA: 8 | |
#Rotatable Bonds: 16 | TPSA: 161.16 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 147 | A | 32.7 | 15.15 | Vinyl Carbonyl |
Binding Affinity |
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