- PDB-7g33: Crystal Structure of rat Autotaxin in complex with (3,5-dichlorop... -
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基本情報
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データベース: PDB / ID: 7g33
タイトル
Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl 7-(3H-benzotriazole-5-carbonylamino)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate, i.e. SMILES C12(C[C@@H](CO1)NC(=O)c1cc3c(cc1)N=NN3)CN(C2)C(=O)OCc1cc(cc(c1)Cl)Cl with IC50=0.00754101 microM
要素
Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 1.6→48.81 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.952 / SU B: 1.818 / SU ML: 0.062 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.092 / ESU R Free: 0.094 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: spiro part not visible in electron density map, furyl oxygen placed due to contact with water molecule. stereochemistry at furyl not clear, but orientation of benzotriazole-5-carbonyl clear from electron density
Rfactor
反射数
%反射
Selection details
Rfree
0.2215
6041
5.1 %
RANDOM
Rwork
0.185
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obs
0.1868
112445
96.62 %
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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