Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center.
DFT
FT-EPR
HYSCORE
competitive inhibition
computational modeling
iron-nitrosyl
nonheme iron
oxygenase
structure
thiol dioxygenase
Journal
The Journal of biological chemistry
ISSN: 1083-351X
Titre abrégé: J Biol Chem
Pays: United States
ID NLM: 2985121R
Informations de publication
Date de publication:
Historique:
received:
22
01
2021
revised:
18
02
2021
accepted:
26
02
2021
pubmed:
5
3
2021
medline:
10
9
2021
entrez:
4
3
2021
Statut:
ppublish
Résumé
Thiol dioxygenases are a subset of nonheme iron oxygenases that catalyze the formation of sulfinic acids from sulfhydryl-containing substrates and dioxygen. Among this class, cysteine dioxygenases (CDOs) and 3-mercaptopropionic acid dioxygenases (3MDOs) are the best characterized, and the mode of substrate binding for CDOs is well understood. However, the manner in which 3-mercaptopropionic acid (3MPA) coordinates to the nonheme iron site in 3MDO remains a matter of debate. A model for bidentate 3MPA coordination at the 3MDO Fe-site has been proposed on the basis of computational docking, whereas steady-state kinetics and EPR spectroscopic measurements suggest a thiolate-only coordination of the substrate. To address this gap in knowledge, we determined the structure of Azobacter vinelandii 3MDO (Av3MDO) in complex with the substrate analog and competitive inhibitor, 3-hydroxypropionic acid (3HPA). The structure together with DFT computational modeling demonstrates that 3HPA and 3MPA associate with iron as chelate complexes with the substrate-carboxylate group forming an additional interaction with Arg168 and the thiol bound at the same position as in CDO. A chloride ligand was bound to iron in the coordination site assigned as the O
Identifiants
pubmed: 33662397
pii: S0021-9258(21)00267-2
doi: 10.1016/j.jbc.2021.100492
pmc: PMC8050391
pii:
doi:
Substances chimiques
Bacterial Proteins
0
3-Mercaptopropionic Acid
B03TJ3QU9M
Iron
E1UOL152H7
Dioxygenases
EC 1.13.11.-
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Research Support, U.S. Gov't, Non-P.H.S.
Langues
eng
Sous-ensembles de citation
IM
Pagination
100492Subventions
Organisme : NEI NIH HHS
ID : R01 EY009339
Pays : United States
Organisme : BLRD VA
ID : I01 BX004939
Pays : United States
Organisme : NIH HHS
ID : S10 OD021527
Pays : United States
Organisme : NIGMS NIH HHS
ID : R15 GM117511
Pays : United States
Organisme : NIGMS NIH HHS
ID : P41 GM111244
Pays : United States
Organisme : NIGMS NIH HHS
ID : P30 GM124165
Pays : United States
Organisme : NIGMS NIH HHS
ID : P41 GM103393
Pays : United States
Informations de copyright
Copyright © 2021 The Authors. Published by Elsevier Inc. All rights reserved.
Déclaration de conflit d'intérêts
Conflict of interest The authors declare that they have no conflicts of interest with the contents of this article.
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