Publication: In silico identification and crystal structure validation of caspase-3 inhibitors without a P1 aspartic acid moiety
Date
Date
Date
2011
Journal Article
Published version
Abstract
Abstract
Abstract
Using a fragment-based docking procedure, several small-molecule inhibitors of caspase-3 were identified and tested and the crystal structures of three inhibitor complexes were determined. The crystal structures revealed that one inhibitor (NSC 18508) occupies only the S1 subsite, while two other inhibitors (NSC 89167 and NSC 251810) bind only to the prime part of the substrate-binding site. One of the major conformational changes observed in all three caspase-3-inhibitor complexes is a rotation of the Tyr204 side chain, which blocks
Metrics
Downloads
64 since deposited on 2011-08-24
Acq. date: 2025-11-14
Views
113 since deposited on 2011-08-24
Acq. date: 2025-11-14
Additional indexing
Creators (Authors)
- Ganesan, R
- Jelakovic, S
- Mittl, P R E
- Caflisch, A
- Grütter, M G
Journal/Series Title
Journal/Series Title
Journal/Series Title
Volume
Volume
Volume
67
Number
Number
Number
Pt 8
Page range/Item number
Page range/Item number
Page range/Item number
842
Page end
Page end
Page end
850
Item Type
Item Type
Item Type
Journal Article
Language
Language
Language
English
Publication date
Publication date
Publication date
2011
Date available
Date available
Date available
2011-08-24
Publisher
Publisher
Publisher
International Union of Crystallography/Blackwell
ISSN or e-ISSN
ISSN or e-ISSN
ISSN or e-ISSN
1744-3091
OA Status
OA Status
OA Status
Green
Free Access at
Free Access at
Free Access at
Pubmed ID
Publisher DOI
Metrics
Downloads
64 since deposited on 2011-08-24
Acq. date: 2025-11-14
Views
113 since deposited on 2011-08-24
Acq. date: 2025-11-14
Green Open Access
Loading...
