ジャーナル: J.Med.Chem. / 年: 2008 タイトル: Unusual Binding Mode of the 2S4R Stereoisomer of the Potent Aldose Reductase Cyclic Imide Inhibitor Fidarestat (2S4S) in the 15 K Crystal Structure of the Ternary Complex Refined at 0. ...タイトル: Unusual Binding Mode of the 2S4R Stereoisomer of the Potent Aldose Reductase Cyclic Imide Inhibitor Fidarestat (2S4S) in the 15 K Crystal Structure of the Ternary Complex Refined at 0.78 A Resolution: Implications for the Inhibition Mechanism 著者: Zhao, H.T. / Hazemann, I. / Mitschler, A. / Carbone, V. / Joachimiak, A. / Ginell, S. / Podjarny, A. / El-Kabbani, O.
解像度: 0.78→10 Å / Num. parameters: 32941 / Num. restraintsaints: 8836 / σ(F): 0 / σ(I): 0 / 立体化学のターゲット値: Engh & Huber 詳細: The close contacts are due to either double conformation of amino acid side chains or partial occupancies by water molecules observed at very high resolution.
Rfactor
反射数
%反射
Rfree
0.11
16809
5 %
Rwork
0.1
-
-
all
0.1011
319354
-
obs
0.1054
295402
92.5 %
Refine analyze
Luzzati coordinate error obs: 0.031 Å / Num. disordered residues: 109 / Occupancy sum hydrogen: 2435.26 / Occupancy sum non hydrogen: 3204.13