- PDB-5sh3: Crystal Structure of human phosphodiesterase 10 in complex with 2... -
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基本情報
登録情報
データベース: PDB / ID: 5sh3
タイトル
Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-methylsulfonylimidazo[1,2-b]pyridazine
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: 1.98→43.64 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.948 / SU B: 4.655 / SU ML: 0.121 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.15 / ESU R Free: 0.148 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: ligand conformation different in different protomers, especially orientation of methylsulfone, which in addition has non-standard orientation due to space restrictions. Short contacts of ...詳細: ligand conformation different in different protomers, especially orientation of methylsulfone, which in addition has non-standard orientation due to space restrictions. Short contacts of methyl group with hydrophobic residues cannot be avoided. Molecule A has two conformations of ligand that differ in orientation of methylsulfone, leading to mutually exclusive occupancy of water molecules;
Rfactor
反射数
%反射
Selection details
Rfree
0.2218
5399
5 %
RANDOM
Rwork
0.1705
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obs
0.173
102689
96.64 %
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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