- PDB-3ghc: Design, Synthesis, and X-ray Crystal Structure of Classical and N... -
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基本情報
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データベース: PDB / ID: 3ghc
タイトル
Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst
ジャーナル: J.Med.Chem. / 年: 2009 タイトル: Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate ...タイトル: Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents 著者: Gangjee, A. / Li, W. / Kisliuk, R.L. / Cody, V. / Pace, J. / Piraino, J. / Makin, J.
解像度: 1.3→22.51 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.953 / SU B: 0.696 / SU ML: 0.031 / 交差検証法: THROUGHOUT / σ(F): 1 / σ(I): 2 / ESU R: 0.05 / ESU R Free: 0.053 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS, U VALUES REFINED INDIVIDUALLY
Rfactor
反射数
%反射
Selection details
Rfree
0.1985
2577
5.1 %
RANDOM
Rwork
0.17003
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obs
0.17143
48155
99.84 %
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all
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50745
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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