التفاصيل البيبلوغرافية
| العنوان: |
IDENTIFYING THE MECHANISM OF PROTEIN LOOP CLOSURE - A MOLECULAR-DYNAMICS SIMULATION OF THE BACILLUS-STEAROTHERMOPHILUS LDH LOOP IN SOLUTION |
| المؤلفون: |
PHILIPPOPOULOS M, XIANG YF, LIM C |
| المساهمون: |
林小喬 |
| بيانات النشر: |
OXFORD UNIV PRESS |
| سنة النشر: |
1995 |
| المجموعة: |
National Tsing Hua University Institutional Repository (NTHUR) |
| مصطلحات موضوعية: |
LACTATE-DEHYDROGENASE FRAMEWORK, MESOPHILIC BACTERIA, MOTION, ENZYME, DOMAIN |
| الوقت: |
31 |
| الوصف: |
2020129010069 ; 化學系 ; The 'loop' involving residues 98-110 in Bacillus stearothermophilus lactate dehydrogenase (BSLDH) is of great interest as substrate-induced 'loop' closure is thought to be rate-limiting and essential in catalyzing the reaction and in determining substrate specificity, Consequently, we have explored the mechanism underlying 'loop' opening in BSLDH through a molecular dynamics simulation at high temperature (1000 K) in the presence of explicit solvent, starting from the X-ray structure of BSLDH complexed with the co-enzyme NAD(+) and oxamate at 2.5 Angstrom. During the simulation, a significant conformational change occurred, as evidenced by sharp dihedral angle transitions, hydrogen bond breaking and formation and large root mean square deviations from the starting structure; these changes define the criteria for 'loop' opening. The mechanical elements responsible for 'loop' opening, i.e. 'loop' hinges and flap, are defined through a combination of order parameters, dihedral angle changes and their correlations and the dynamical cross-correlation map of atomic displacements for the 'loop' residues. The results indicate that the 'loop' consists of two flexible hinge regions on either side of a relatively rigid three-residue segment that undergoes a significant spatial displacement during 'loop' opening, 'Loop' opening is made possible through an array of correlated dihedral angle changes and intra-'loop' rearrangements of hydrogen-bond interactions. The present findings are compared to previous work related to 'loop' opening and site-directed mutagenesis experiments |
| نوع الوثيقة: |
journal/newspaper |
| اللغة: |
English |
| تدمد: |
0269-2139 |
| العلاقة: |
Protein Engineering -Oxford,OXFORD UNIV PRESS,Volume: 8,Issue: 6,Pages: 565-573,Published: JUN 1995; http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56749Test |
| الإتاحة: |
http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/56749Test |
| رقم الانضمام: |
edsbas.16A43E8D |
| قاعدة البيانات: |
BASE |
