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7F65

Bacetrial Cocaine Esterase with mutations T172R/G173Q/V116K/S117A/A51L, bound to benzoic acid

Summary for 7F65
Entry DOI10.2210/pdb7f65/pdb
DescriptorCocaine esterase, SULFATE ION, BENZOIC ACID, ... (4 entities in total)
Functional Keywordscocaine esterase, mutantions, benzoylecgonine metabolism, hydrolase
Biological sourceRhodococcus sp. MB1 'Bresler 1999'
Total number of polymer chains1
Total formula weight62584.83
Authors
Ouyang, P.F.,Zhang, Y.,Tong, J. (deposition date: 2021-06-24, release date: 2021-09-15, Last modification date: 2023-11-29)
Primary citationChen, X.,Deng, X.,Zhang, Y.,Wu, Y.,Yang, K.,Li, Q.,Wang, J.,Yao, W.,Tong, J.,Xie, T.,Hou, S.,Yao, J.
Computational Design and Crystal Structure of a Highly Efficient Benzoylecgonine Hydrolase.
Angew.Chem.Int.Ed.Engl., 60:21959-21965, 2021
Cited by
PubMed Abstract: Benzoylecgonine (BZE) is the major toxic metabolite of cocaine and is responsible for the long-term cocaine-induced toxicity owing to its long residence time in humans. BZE is also the main contaminant following cocaine consumption. Here, we identified the bacterial cocaine esterase (CocE) as a BZE-metabolizing enzyme (BZEase), which can degrade BZE into biological inactive metabolites (ecgonine and benzoic acid). CocE was redesigned by a reactant-state-based enzyme design theory. An encouraging mutant denoted as BZEase2, presented a >400-fold improved catalytic efficiency against BZE compared with wild-type (WT) CocE. In vivo, a single dose of BZEase2 (1 mg kg , IV) could eliminate nearly all BZE within only two minutes, suggesting the enzyme has the potential for cocaine overdose treatment and BZE elimination in the environment by accelerating BZE clearance. The crystal structure of a designed BZEase was also determined.
PubMed: 34351032
DOI: 10.1002/anie.202108559
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.202 Å)
Structure validation

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