PDB Entry (3s20) |
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PDB ID: 3s20 | Resolution: 1.88 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22524624 | DOI: 10.1021/bi300386m | |
Protein |
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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 |
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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: 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 | 16.15 | 15.36 | Epoxide |
Binding Affinity |
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