1AN9

D-AMINO ACID OXIDASE COMPLEX WITH O-AMINOBENZOATE

1AN9 の概要

• エントリーDOI: 10.2210/pdb1an9/pdb
• 分子名称: D-AMINO ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE, 2-AMINOBENZOIC ACID, ... (4 entities in total)
• 機能のキーワード: fad, oxidase, d-amino acid, oxidoreductase, flavoprotein
• 由来する生物種: Sus scrofa (pig)
• 細胞内の位置: Peroxisome: P00371
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 79071.18

構造登録者

Miura, R.,Setoyama, C.,Nishina, Y.,Shiga, K.,Mizutani, H.,Miyahara, I.,Hirotsu, K. (登録日: 1997-06-28, 公開日: 1997-11-12, 最終更新日: 2023-11-15)

主引用文献

Miura, R.,Setoyama, C.,Nishina, Y.,Shiga, K.,Mizutani, H.,Miyahara, I.,Hirotsu, K.
Structural and mechanistic studies on D-amino acid oxidase x substrate complex: implications of the crystal structure of enzyme x substrate analog complex.
J.Biochem.(Tokyo), 122:825-833, 1997

PubMed Abstract: As an extension of our recent X-ray crystallographic determination of the tertiary structure of D-amino acid oxidase (DAO) [Mizutani, H. et al. (1996) J. Biochem. 120, 14-17], we solved the crystal structure of the complex of DAO with a substrate analog, o-aminobenzoate (OAB). The alignment between flavin and OAB in the crystal structure of the complex is consistent with charge-transfer interaction through the overlap between the highest occupied molecular orbital of OAB and the lowest unoccupied molecular orbital of flavin. Starting with the atomic coordinates of this complex as the initial model, we carried out molecular mechanics simulation for the DAO-D-leucine complex and thus obtained a model for the enzyme-substrate complex. According to the enzyme-substrate complex model, the alpha-proton is pointed toward N(5) of flavin while the lone-pair of the substrate amino group can approach C(4a) of flavin within an interacting distance. This model as well as DAO-OAB complex enables the evaluation of the substrate-flavin interaction prior to electron transfer from the substrate to flavin and provides two possible mechanisms for the reductive-half reaction of DAO, i.e., the electron-proton-electron transfer mechanism and the ionic mechanism.

PubMed: 9399588

実験手法

X-RAY DIFFRACTION (2.5 Å)