PDB Entry (6e6t) |
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PDB ID: 6e6t | Resolution: 1.6 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 33017142 | DOI: 10.1021/acschembio.0c00579 | |
Protein |
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Protein Name: NcmC | |
Uniprot ID/ACC: A0A1X9WEN9 (A0A1X9WEN9_9PSEU) | Organism: Saccharothrix syringae (Nocardiopsis syringae) |
Gene Symbol: - | Gene ID: - |
Protein Class: LYASE |
Ligand |
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Ligand Name: cerulenin | ||
Canonical SMILES: O=C(N)[C@@H]1O[C@@H]1C(=O)CC/C=C/C/C=C/C | ||
Standard InChI: InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 | ||
HET Code: HVV | PubChem: 5282054 | |
DrugBank: DB01034 | ChEMBL: CHEMBL45627 | |
Molecular Formula: C12H17NO3 | Mol. Weight: 223.12085 | logP: 1.1108 |
HBD: 1 | HBA: 3 | |
#Rotatable Bonds: 7 | TPSA: 72.69 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Cyclohemiaminoacetalization | CYS 89 | A | 17.69 | 17.18 | Epoxide |
Binding Affinity |
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