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Volumn 6, Issue 12, 1998, Pages 2477-2494

Structure-based design, synthesis and evaluation of conformationally constrained cysteine protease inhibitors

Author keywords

Conformationally constrained peptidyl aldehydes; Cysteine protease inhibitors; Peptidyl vinyl sulfones

Indexed keywords

CRUZIPAIN; CYSTEINE PROTEINASE; CYSTEINE PROTEINASE INHIBITOR;

EID: 0032436499     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0968-0896(98)80022-9     Document Type: Article
Times cited : (91)

References (84)
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    • The modeling and energy minimizations were done with the InsightII™ software package (Molecular Simulations Inc.) on a Silicon Graphics Inc. Indy™ workstation. The minimizations were done with the Discover™ platform within the InsightII™ program with a CVFF (continual valence) forcefield (RMS energy derivative value of 0.0001). For information about the CVFF force field, see Dauber-Osguthorpe, P; Roberts, V. A.; Osguthorpe, D. J.; Wolff, J.; Genest, M.; Hagler, A. T. Proteins, Structure, Function and Genetics 1989, 4, 31. The algorithims utilized for minimizations were typically the conjugent gradient or VAO9A options. The dialectric field was set to a value of 4 and was chosen to be distance dependent. The covalently bound ligand was minimized while the enzyme (cruzain) was kept rigid using the Discover™ option 'constraint'.
    • (1989) Proteins, Structure, Function and Genetics , vol.4 , pp. 31
    • Dauber-Osguthorpe, P.1    Roberts, V.A.2    Osguthorpe, D.J.3    Wolff, J.4    Genest, M.5    Hagler, A.T.6
  • 52
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    • note
    • The RMS value determined after superimposition of cruzain backbone in cruzain-1 crystal structure with the backbone of the minimized structure of 3 bound to cruzain was 0.817.
  • 59
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    • note
    • The nuclear Overhauser data for 7 (cis) were determined to be as shown below: (Equation Presented)
  • 60
    • 13044276755 scopus 로고    scopus 로고
    • note
    • The nuclear Overhauser data for 8 were determined to be as shown below: (Equation Presented)
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    • personal communication
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    • unpublished research results
    • McKerrow, J. H.; Engel, J., unpublished research results.
    • McKerrow, J.H.1    Engel, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.