PDB Entry (5vxe)
PDB ID: 5vxe Resolution: 1.66 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29025976 DOI: 10.1042/BCJ20170642
Protein
Protein Name: Acyl-CoA:acyl-CoA alkyltransferase
Uniprot ID/ACC: Q8PDX2 (OLEA_XANCP) Organism: Xanthomonas campestris pv. campestris (strain ATCC 33913 / DSM 3586 / NCPPB 528 / LMG 568 / P 25)
Gene Symbol: oleA Gene ID: -
Protein Class: TRANSFERASE
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:   CER 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
Epoxide Opening CYS 143 A 26.85 12.23 Epoxide
Binding Affinity
-