An Orally Bioavailable Pyrrolinone Inhibitor of HIV-1 Protease:  Computational Analysis and X-ray Crystal Structure of the Enzyme Complex

1997 ◽  
Vol 40 (16) ◽  
pp. 2440-2444 ◽  
Author(s):  
Amos B. Smith ◽  
Ralph Hirschmann ◽  
Alexander Pasternak ◽  
Wenquing Yao ◽  
Paul A. Sprengeler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Computational Analysis ◽  
Enzyme Complex ◽  
X Ray ◽  
Orally Bioavailable ◽  
Hiv 1

scholarly journals Improved cyclic urea inhibitors of the HIV-1 protease: synthesis, potency, resistance profile, human pharmacokinetics and X-ray crystal structure of DMP 450

1996 ◽  
Vol 3 (4) ◽  
pp. 301-314 ◽  
Author(s):  
C. Nicholas Hodge ◽  
Paul E. Aldrich ◽  
Lee T. Bacheler ◽  
Chong-Hwan Chang ◽  
Charles J. Eyermann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Human Pharmacokinetics ◽  
Resistance Profile ◽  
X Ray ◽  
Hiv 1

scholarly journals Structural Basis for Imipenem Inhibition of Class C β-Lactamases

2002 ◽  
Vol 46 (12) ◽  
pp. 3978-3980 ◽  
Author(s):  
Beth M. Beadle ◽  
Brian K. Shoichet
Keyword(s):  
Crystal Structure ◽  
Carbonyl Oxygen ◽  
Structural Basis ◽  
Enzyme Complex ◽  
X Ray ◽  
Class A ◽  
Lactam Carbonyl ◽  
Class C ◽  
Expected Position

ABSTRACT To determine how imipenem inhibits the class C β-lactamase AmpC, the X-ray crystal structure of the acyl-enzyme complex was determined to a resolution of 1.80 Å. In the complex, the lactam carbonyl oxygen of imipenem has flipped by approximately 180° compared to its expected position; the electrophilic acyl center is thus displaced from the point of hydrolytic attack. This conformation resembles that of imipenem bound to the class A enzyme TEM-1 but is different from that of moxalactam bound to AmpC.

Crystal structure of HIV-1 protease in complex with VX-478, a potent and orally bioavailable inhibitor of the enzyme

1995 ◽  
Vol 117 (3) ◽  
pp. 1181-1182 ◽  
Author(s):  
E. E. Kim ◽  
C. T. Baker ◽  
M. D. Dwyer ◽  
M. A. Murcko ◽  
B. G. Rao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Orally Bioavailable ◽  
Hiv 1

scholarly journals SYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND QUANTUM CHEMICAL CALCULATIONS OF [Cu2(C6H9N3S)2(ClO4)2] π-COMPLEX WITH 2-ALLYLAMINO-5-METHYL-1,3,4-THIADIAZOLE

2021 ◽  
Vol 26 (1(77)) ◽  
pp. 16-25
Author(s):  
Yu. I. Slyvka ◽  
E. A. Goreshnik ◽  
N. T. Pokhodylo ◽  
М. G. Mys’kiv
Keyword(s):  
Crystal Structure ◽  
Computational Analysis ◽  
Structure Characterization ◽  
Electrochemical Technique ◽  
The Novel ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Complex ◽  
Centrosymmetric Dimers

This work is focused on the synthesis and structure characterization of the novel Cu(I) π-complex [Cu2(Thiaz1)2(ClO4)2] (1) with 2-allylamino-5-methyl-1,3,4-thiadiazole (Thiaz1) ligand. The crystals of the compound were obtained by means of the alternating-current electrochemical technique and studied using single crystal X-ray diffraction. The crystal structure of the complex 1 is constructed from the centrosymmetric dimers, in which two copper(I) ions are coordinated by two Thiaz1 molecules through thiadiazole N atoms and allylic C=C bond. Energy framework computational analysis for structure 1 has been performed.  

scholarly journals Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein–Ligand X-ray Crystal Structure

2011 ◽  
Vol 54 (16) ◽  
pp. 5890-5901 ◽  
Author(s):  
Arun K. Ghosh ◽  
Bruno D. Chapsal ◽  
Garth L. Parham ◽  
Melinda Steffey ◽  
Johnson Agniswamy ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Protease Inhibitors ◽  
Biological Evaluation ◽  
X Ray ◽  
Hiv 1

Nonpeptide Cyclic Cyanoguanidines as HIV-1 Protease Inhibitors:  Synthesis, Structure−Activity Relationships, and X-ray Crystal Structure Studies

1998 ◽  
Vol 41 (9) ◽  
pp. 1446-1455 ◽  
Author(s):  
Prabhakar K. Jadhav ◽  
Francis J. Woerner ◽  
Patrick Y. S. Lam ◽  
C. Nicholas Hodge ◽  
Charles J. Eyermann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Protease Inhibitors ◽  
X Ray ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Hiv 1
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