Inhibition and catalytic mechanism of HIV-1 aspartic protease

Journal of Molecular Biology

Volumn 255, Issue 2, 1996, Pages 321-340

  Silva, Abelardo M ^a   Cachau, Raúl E ^a   Sham, Hing L ^b   Erickson, John W ^a  

^a NATIONAL CANCER INSTITUTE   (United States)

^b ABBOTT LABORATORIES   (United States)

Author keywords

catalytic mechanism; dilfuoroketone inhibitor; HIV 1 protease; reaction path; transition states

Indexed keywords

ASPARTIC ACID; ASPARTIC PROTEINASE; FLUORINE; HYDROXYL GROUP; VIRUS ENZYME;

ARTICLE; ENZYME ACTIVE SITE; ENZYME CONFORMATION; ENZYME INHIBITION; ENZYME INHIBITOR COMPLEX; ENZYME MECHANISM; ENZYME SUBSTRATE COMPLEX; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; NONHUMAN; PRIORITY JOURNAL; X RAY DIFFRACTION;

EID: 0029863567     PISSN: 00222836     EISSN: None     Source Type: Journal    
DOI: 10.1006/jmbi.1996.0026     Document Type: Article

References (44)

1. Molecular similarity and molecular shape changes along reaction paths: a topological analysis and consequences on the Hammond postulate
2. A quantum mechanical study of the active site of aspartic proteinases
3. CHARMM a program for macromolecular energy minimization and dynamics calculations
4. MNDO calculations on hydrogen bonds. Modified function for core-core repulsion
5. Computer simulation and analysis of the reaction pathway for the decomposition of the hydrated peptide bond in aspartic proteases
6. Transition-state modeling with empirical force fields
7. Design and structure of symmetry based inhibitors of HIV-1 protease
8. Refinement of the structure of human basic fibroblast growth factor at 1.6Å resolution and analysis of presumed heparin binding sites by selenate substitution
9. Two-step mechanism for HIV-1 protease inhibitors
10. Optimization of Gaussian-type basis sets for local spin density functional calculations Part I Boron through neon optimization technique and validation
11. Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest
12. 2 symmetry-based diol inhibitors of HIV-1 protease
13. Human Immunodeficiency Virus-1 protease. 1. Initial velocity studies and kinetic characterization of reaction intermediates by O18 isotope exchange
14. Human Immunodeficiency Virus-1 protease. 2. Use of pH rate studies and solvent kinetic isotope effects to elucidate details of chemical mechanism
15. Crystallographic analysis of transition state mimics bound to penicillinpepsin: difluorostatine- and difluorostatone-containing inhibitors
16. In vitro anti-human immunodeficiency virus (HIV) activities of transition state mimetic HIV protease inhibitors containing allophenylnorstatine
17. Recent changes to the MOSFLM package for processing film and image plate data
18. Quantum chemical studies of a model for peptide bond formation: formation of formamide and water from ammonia and formic acid
19. Synthesis and crystallographic analysis of two rhizopuspepsin inhibitor complexes
20. Use of nitrogen-15 kinetic isotope effects to elucidate details of the chemical mechanism of human immunodeficiency virus 1 protease
21. A systematic preparation of new contracted Gaussian-type orbital sets V From Na through Ca
22. Transition state analysis and inhibitor design for enzymatic reactions
23. Synthesis of 2(S)5(S)-diamino-33-difluoro-16-diphenyl-4(R)-hydroxyhexane—the core unit of a potent HIV proteinase inhibitor
24. Potent HIV-1 protease inhibitors with antiviral activities in vitro
25. Molecular dynamics of HIV-1 protease complexed with a difluoroketone containing inhibitor: implications for the catalytic mechanism
26. Mopac 6.0, QCPE program 455
27. MOPAC a semiempirical molecular orbital program
28. Binding of a reduced peptide inhibitor to the aspartic proteinase from Rhizopus chinesis: implications for a mechanism of action
29. A systematic preparation of new contracted Gaussian-type orbital sets III Second-row atoms from Li through Ne
30. Direct observation by X-ray analysis of the tetrahedral intermediate of aspartic proteinases
31. The kinetics of reversible tight-binding inhibition
32. The diagnosis of concerted organic mechanisms
33. Force-constant computations in Cartesian coordinates. Elimination of translational and rotational contributions
34. Structure-based inhibitors of HIV-1 protease
35. Solvent effects. 1. The mediation of electrostatics effects by solvents