- PDB-5sha: Crystal Structure of human phosphodiesterase 10 in complex with 2... -
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基本情報
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データベース: PDB / ID: 5sha
タイトル
Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[5-[3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
要素
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 2.24→43.32 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.946 / SU B: 7.577 / SU ML: 0.173 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.247 / ESU R Free: 0.204 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: difluoromethyl clashes with nearby Glu, and in some molecules also Pro. Has different conformations and appears more flexible than rest of ligand based on B-values.
Rfactor
反射数
%反射
Selection details
Rfree
0.2252
3653
5 %
RANDOM
Rwork
0.1689
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obs
0.1716
69740
96 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK