2AJV

Crystal Structure of Cocaine catalytic Antibody 7A1 Fab' in Complex with Cocaine

2AJV の概要

• エントリーDOI: 10.2210/pdb2ajv/pdb
• 関連するPDBエントリー: 2AJS 2AJU 2AJX 2AJY 2AJZ 2AK1
• 分子名称: Antibody 7A1 Fab', COCAINE, ... (4 entities in total)
• 機能のキーワード: catalytic antibody, fab, cocaine, hydrolytic, immune system
• 由来する生物種: Mus musculus (house mouse); 詳細
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 48228.75

構造登録者

Zhu, X.,Wilson, I.A. (登録日: 2005-08-02, 公開日: 2006-02-14, 最終更新日: 2023-08-23)

主引用文献

Zhu, X.,Dickerson, T.J.,Rogers, C.J.,Kaufmann, G.F.,Mee, J.M.,McKenzie, K.M.,Janda, K.D.,Wilson, I.A.
Complete reaction cycle of a cocaine catalytic antibody at atomic resolution.
Structure, 14:205-216, 2006

PubMed Abstract: Antibody 7A1 hydrolyzes cocaine to produce nonpsychoactive metabolites ecgonine methyl ester and benzoic acid. Crystal structures of 7A1 Fab' and six complexes with substrate cocaine, the transition state analog, products ecgonine methyl ester and benzoic acid together and individually, as well as heptaethylene glycol have been analyzed at 1.5-2.3 angstroms resolution. Here, we present snapshots of the complete cycle of the cocaine hydrolytic reaction at atomic resolution. Significant structural rearrangements occur along the reaction pathway, but they are generally limited to the binding site, including the ligands themselves. Several interacting side chains either change their rotamers or alter their mobility to accommodate the different reaction steps. CDR loop movements (up to 2.3 angstroms) and substantial side chain rearrangements (up to 9 angstroms) alter the shape and size (approximately 320-500 angstroms3) of the antibody active site from "open" to "closed" to "open" for the substrate, transition state, and product states, respectively.

PubMed: 16472740
DOI: 10.1016/j.str.2005.10.014

実験手法

X-RAY DIFFRACTION (1.5 Å)