Roles of Active Site Aromatic Residues in Catalysis by Ketosteroid Isomerase fromPseudomonas putidaBiotype B†

Biochemistry ◽  
1999 ◽  
Vol 38 (42) ◽  
pp. 13810-13819 ◽  
Author(s):  
Do-Hyung Kim ◽  
Gyu Hyun Nam ◽  
Do Soo Jang ◽  
Gildon Choi ◽  
Soyoung Joo ◽  
...  
1982 ◽  
Vol 257 (21) ◽  
pp. 12589-12593
Author(s):  
T M Penning ◽  
D N Heller ◽  
T M Balasubramanian ◽  
C C Fenselau ◽  
P Talalay

Author(s):  
Dominik M. Behrens ◽  
Bernd Hartke

AbstractWe demonstrate how a full QM/MM derivatization of the recently developed GOCAT model can be utilized in the global optimization of molecular embeddings. To this end, we provide two distinct examples: An $$\text {S}_\text {N}2$$ S N 2 reaction, and one enzymatic example of recent interest, the ketosteroid isomerase. These serve us to highlight the advantages of such an approach and sketch the roadmap for further improvements.


2013 ◽  
Vol 67 (7) ◽  
Author(s):  
Pavan GhattyVenkataKrishna ◽  
Neelima Chavali ◽  
Edward Uberbacher

AbstractThe presence of an unusually large number of aromatic residues in the active site gorge of acetylcholinesterase is a subject of great interest. Flexibility of these residues has been suspected to be a key player in controlling the ligand traversal in the gorge. This raises the question of whether the over-representation of aromatic residues in the gorge implies higher-than-normal flexibility of these residues. The current study suggests that it does not. Large changes in the hydrophobic cross-sectional area due to dihedral oscillations are probably the reason of their presence in the gorge.


2006 ◽  
Vol 54 (10) ◽  
pp. 3585-3590 ◽  
Author(s):  
Tsuei-Yun Fang ◽  
Wen-Chi Tseng ◽  
Yao-Te Chung ◽  
Ching-Hsing Pan

Biochimie ◽  
2014 ◽  
Vol 102 ◽  
pp. 29-36 ◽  
Author(s):  
Chongliang Gao ◽  
Dongming Lan ◽  
Lu Liu ◽  
Houjin Zhang ◽  
Bo Yang ◽  
...  

Biochemistry ◽  
1991 ◽  
Vol 30 (20) ◽  
pp. 4991-4997 ◽  
Author(s):  
Liang Xue ◽  
Athan Kuliopulos ◽  
Albert S. Mildvan ◽  
Paul Talalay

2013 ◽  
Vol 110 (28) ◽  
pp. E2552-E2561 ◽  
Author(s):  
P. A. Sigala ◽  
A. T. Fafarman ◽  
J. P. Schwans ◽  
S. D. Fried ◽  
T. D. Fenn ◽  
...  

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