4J03

Crystal structure of human soluble epoxide hydrolase complexed with fulvestrant

Summary for 4J03

Entry DOI	10.2210/pdb4j03/pdb
Descriptor	Bifunctional epoxide hydrolase 2, PHOSPHATE ION, MAGNESIUM ION, ... (5 entities in total)
Functional Keywords	domain-swapped dimer, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm: P34913
Total number of polymer chains	1
Total formula weight	63411.66
Authors	Morisseau, C.,Pakhomova, S.,Hwang, S.H.,Newcomer, M.E.,Hammock, B.D. (deposition date: 2013-01-30, release date: 2013-06-05, Last modification date: 2023-09-20)
Primary citation	Morisseau, C.,Pakhomova, S.,Hwang, S.H.,Newcomer, M.E.,Hammock, B.D. Inhibition of soluble epoxide hydrolase by fulvestrant and sulfoxides. Bioorg.Med.Chem.Lett., 23:3818-3821, 2013 Cited by PubMed Abstract: The soluble epoxide hydrolase (sEH) is a key enzyme in the metabolism of epoxy-fatty acids, signaling molecules involved in numerous biologies. Toward finding novel inhibitors of sEH, a library of known drugs was tested for inhibition of sEH. We found that fulvestrant, an anticancer agent, is a potent (KI=26 nM) competitive inhibitor of sEH. From this observation, we found that alkyl-sulfoxides represent a new kind of pharmacophore for the inhibition of sEH. PubMed: 23684894 DOI: 10.1016/j.bmcl.2013.04.083 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.92 Å)

Structure validation