1IF8

Carbonic Anhydrase II Complexed With (S)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide

1IF8 の概要

• エントリーDOI: 10.2210/pdb1if8/pdb
• 関連するPDBエントリー: 1IF7 1IF9
• 分子名称: CARBONIC ANHYDRASE II, ZINC ION, MERCURY (II) ION, ... (5 entities in total)
• 機能のキーワード: carbonic anhydrase ii, (s)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide, lyase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : P00918
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29795.32

構造登録者

Grzybowski, B.A.,Ishchenko, A.V.,Kim, C.-Y.,Topalov, G.,Chapman, R.,Christianson, D.W.,Whitesides, G.M.,Shakhnovich, E.I. (登録日: 2001-04-12, 公開日: 2001-05-02, 最終更新日: 2023-08-16)

主引用文献

Grzybowski, B.A.,Ishchenko, A.V.,Kim, C.Y.,Topalov, G.,Chapman, R.,Christianson, D.W.,Whitesides, G.M.,Shakhnovich, E.I.
Combinatorial computational method gives new picomolar ligands for a known enzyme.
Proc.Natl.Acad.Sci.USA, 99:1270-1273, 2002

PubMed Abstract: Combinatorial small molecule growth algorithm was used to design inhibitors for human carbonic anhydrase II. Two enantiomeric candidate molecules were predicted to bind with high potency (with R isomer binding stronger than S), but in two distinct conformations. The experiments verified that computational predictions concerning the binding affinities and the binding modes were correct for both isomers. The designed R isomer is the best-known inhibitor (K(d) approximately 30 pM) of human carbonic anhydrase II.

PubMed: 11818565
DOI: 10.1073/pnas.032673399

実験手法

X-RAY DIFFRACTION (1.94 Å)