- PDB-2aq7: Structure-activity relationships at the 5-posiiton of thiolactomy... -
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基本情報
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データベース: PDB / ID: 2aq7
タイトル
Structure-activity relationships at the 5-posiiton of thiolactomycin: an intact 5(R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli
要素
3-oxoacyl-[acyl-carrier-protein] synthase I
キーワード
TRANSFERASE / FabB-ligand active-site complex
機能・相同性
機能・相同性情報
monounsaturated fatty acid biosynthetic process / beta-ketoacyl-[acyl-carrier-protein] synthase I / 3-oxoacyl-[acyl-carrier-protein] synthase activity / fatty acid biosynthetic process / cytosol 類似検索 - 分子機能
Beta-ketoacyl synthase / Thiolase/Chalcone synthase / Peroxisomal Thiolase; Chain A, domain 1 / Ketosynthase family 3 (KS3) domain profile. / Beta-ketoacyl synthase / Beta-ketoacyl synthase, active site / Ketosynthase family 3 (KS3) active site signature. / Polyketide synthase, beta-ketoacyl synthase domain / Beta-ketoacyl synthase, N-terminal / Beta-ketoacyl synthase, C-terminal ...Beta-ketoacyl synthase / Thiolase/Chalcone synthase / Peroxisomal Thiolase; Chain A, domain 1 / Ketosynthase family 3 (KS3) domain profile. / Beta-ketoacyl synthase / Beta-ketoacyl synthase, active site / Ketosynthase family 3 (KS3) active site signature. / Polyketide synthase, beta-ketoacyl synthase domain / Beta-ketoacyl synthase, N-terminal / Beta-ketoacyl synthase, C-terminal / Beta-ketoacyl synthase, N-terminal domain / Beta-ketoacyl synthase, C-terminal domain / Thiolase-like / 3-Layer(aba) Sandwich / Alpha Beta 類似検索 - ドメイン・相同性
ジャーナル: J.Med.Chem. / 年: 2006 タイトル: Structure-Activity Relationships at the 5-Position of Thiolactomycin: An Intact (5R)-Isoprene Unit Is Required for Activity against the Condensing Enzymes from Mycobacterium ...タイトル: Structure-Activity Relationships at the 5-Position of Thiolactomycin: An Intact (5R)-Isoprene Unit Is Required for Activity against the Condensing Enzymes from Mycobacterium tuberculosis and Escherichia coli 著者: Kim, P. / Zhang, Y.M. / Shenoy, G. / Nguyen, Q.A. / Boshoff, H.I. / Manjunatha, U.H. / Goodwin, M.B. / Lonsdale, J. / Price, A.C. / Miller, D.J. / Duncan, K. / White, S.W. / Rock, C.O. / ...著者: Kim, P. / Zhang, Y.M. / Shenoy, G. / Nguyen, Q.A. / Boshoff, H.I. / Manjunatha, U.H. / Goodwin, M.B. / Lonsdale, J. / Price, A.C. / Miller, D.J. / Duncan, K. / White, S.W. / Rock, C.O. / Barry III, C.E. / Dowd, C.S.
A: 3-oxoacyl-[acyl-carrier-protein] synthase I B: 3-oxoacyl-[acyl-carrier-protein] synthase I C: 3-oxoacyl-[acyl-carrier-protein] synthase I D: 3-oxoacyl-[acyl-carrier-protein] synthase I ヘテロ分子
解像度: 2.3→38.78 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.896 / SU B: 6.203 / SU ML: 0.152 / 交差検証法: THROUGHOUT / σ(F): 2 / ESU R: 0.322 / ESU R Free: 0.224 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.2279
3800
5 %
RANDOM
Rwork
0.18173
-
-
-
all
0.18407
75836
-
-
obs
0.184
71976
96.15 %
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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: BABINET MODEL WITH MASK