scholarly journals Structure-based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase

2007 ◽  
Vol 282 (17) ◽  
pp. 13033-13046 ◽  
Author(s):  
Lan Xu ◽  
Youhoon Chong ◽  
Inkyu Hwang ◽  
Anthony D'Onofrio ◽  
Kristen Amore ◽  
...  
Keyword(s):  
Transition State ◽  
Crystal Structures ◽  
Design Synthesis ◽  
Inosine Monophosphate ◽  
Transition State Analogue ◽  
Transition State Analogue Inhibitors ◽  
Inosine Monophosphate Cyclohydrolase

Structure and Conformations of Gaba-Transaminase Inhibitors. II. Transition-State Analogs

1986 ◽  
Vol 39 (10) ◽  
pp. 1575 ◽  
Author(s):  
PR Andrews ◽  
V Cody ◽  
JM Gulbis ◽  
MN Iskander ◽  
AI Jeffrey ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Transition State ◽  
Crystal Structures ◽  
Gaba Transaminase ◽  
Preceding Article ◽  
Transition State Analogs ◽  
Calculated Energy ◽  
Transition State Analogue ◽  
Oxazine Ring ◽  
Transition State Analogue Inhibitors

Crystal structures of two benzoxazine derivatives designed as transition state analogue inhibitors of GABA-T were determined. These cyclic oxazine structures are shown to be more similar to the proposed transition state than the pyridoxal derivatives reported in the preceding article.1 Conformational analyses (non-bonded energy, MINDO/3, MNDO) show that the crystal structures are close to the calculated energy minima. The MNDO parameterization gives geometries close to the crystal structure, with the configuration at the nitrogen of the oxazine ring in particular being better reproduced than by the MINDO/3 method, which tends to prefer planar (sp2) nitrogen.

scholarly journals Transition State Analogue Inhibitors of 5′-Deoxyadenosine/5′-Methylthioadenosine Nucleosidase from Mycobacterium tuberculosis

Biochemistry ◽  
2017 ◽  
Vol 56 (38) ◽  
pp. 5090-5098 ◽  
Author(s):  
Hilda A. Namanja-Magliano ◽  
Gary B. Evans ◽  
Rajesh K. Harijan ◽  
Peter C. Tyler ◽  
Vern L. Schramm
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Transition State ◽  
Transition State Analogue ◽  
Transition State Analogue Inhibitors

DFT and Docking Study of Potential Transition State Analogue Inhibitors of Glycosyltransferases

2008 ◽  
Vol 73 (5) ◽  
pp. 591-607 ◽  
Author(s):  
Lucie Sihelniková ◽  
Stanislav Kozmon ◽  
Igor Tvaroška
Keyword(s):  
Transition State ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Docking Study ◽  
Binding Mode ◽  
Functional Theory ◽  
Sulfate Anion ◽  
Transition State Analogue ◽  
Transition State Analogue Inhibitors ◽  
Energy Maps

Conformational behavior of the [(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(phenylsulfanyl)tetrahydrofuran-2-yl]methyl sulfate anion (2), which is the potential transition state (TS) analogue of the inverting glycosyltransferases, was studied by means of two-dimensional potential-energy maps, using a density functional theory method at the B3LYP/6-31+G* level. The maps revealed the presence of eight low-energy domains which were refined at the B3LYP/6-311++G** level and led to six conformers in vacuum. In aqueous solution, two conformers dominate at equilibrium. The preferred conformers superimpose well with the transition state structure, as determined previously for glycosyltransferase GnT-I. The conformations of 2 in the active site of glycosyltransferase GnT-I were obtained by docking methods. It was found that one of the two best docking poses mimics the binding mode of TS. These results suggest that the proposed TS mimics 2 have the potential to be used as a scaffold for the design of TS analogue inhibitors.

Targeting the Polyamine Pathway with Transition-State Analogue Inhibitors of 5‘-Methylthioadenosine Phosphorylase

2004 ◽  
Vol 47 (12) ◽  
pp. 3275-3281 ◽  
Author(s):  
Gary B. Evans ◽  
Richard H. Furneaux ◽  
Vern L. Schramm ◽  
Vipender Singh ◽  
Peter C. Tyler
Keyword(s):  
Transition State ◽  
Methylthioadenosine Phosphorylase ◽  
Transition State Analogue ◽  
Transition State Analogue Inhibitors
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