PDB Entry (6e6t)
PDB ID: 6e6t Resolution: 1.6 Å Exp. Method: X-RAY DIFFRACTION
PMID: 33017142 DOI: 10.1021/acschembio.0c00579
Protein
Protein Name: NcmC
Uniprot ID/ACC: A0A1X9WEN9 (A0A1X9WEN9_9PSEU) Organism: Saccharothrix syringae (Nocardiopsis syringae)
Gene Symbol: - Gene ID: -
Protein Class: LYASE
Ligand
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
-