Difference between revisions of "M82L"
From Bioinformatikpedia
(→foldX) |
(→Comparison Energies) |
||
Line 14: | Line 14: | ||
|} |
|} |
||
Comparing the figures 2 and 3 for the wildtype and the mutated amino acid on position 82, no change in the hydrogen bonding network can be observed. This is due to the similar physiochemical properties of these two amino acids. No atom which could serve as additional hydrogen-bond donor or acceptor was introduced or removed. |
Comparing the figures 2 and 3 for the wildtype and the mutated amino acid on position 82, no change in the hydrogen bonding network can be observed. This is due to the similar physiochemical properties of these two amino acids. No atom which could serve as additional hydrogen-bond donor or acceptor was introduced or removed. |
||
− | === Comparison Energies === |
||
− | |||
===foldX Energy Comparison=== |
===foldX Energy Comparison=== |
||
{|border="1" style="border-spacing:0" align="center" cellpadding="3" cellspacing="3" |
{|border="1" style="border-spacing:0" align="center" cellpadding="3" cellspacing="3" |
Revision as of 10:10, 11 August 2011
Contents
Structure-based Mutation Analysis
Mapping onto crystal structure
SCWRL
scwrl wt energy?
Hydrogen Bonding network
The following figures show the hydrogen bonds between the wildtype residue and its environment compared to the formation of hydrogen bonds when the corresponding residue is mutated.
- M82L
Comparing the figures 2 and 3 for the wildtype and the mutated amino acid on position 82, no change in the hydrogen bonding network can be observed. This is due to the similar physiochemical properties of these two amino acids. No atom which could serve as additional hydrogen-bond donor or acceptor was introduced or removed.
foldX Energy Comparison
wildtype energy | total energy of mutated protein | difference |
---|---|---|
401.00 | 437.88 | 36.88 |
minimise
wildtype energy | total energy of mutated protein | difference |
---|---|---|
-2485.452755 | -4253.174790 | -1767.722015 |
gromacs
Energy | Average | Err.Est | RMSD | Tot-Drift (kJ/mol) |
---|---|---|---|---|
Bond | 2518.71 | 1700 | 6337.97 | -10023.3 |
Angle | 3642.41 | 270 | 638.624 | -1479.34 |
Potential | 5.16e+06 | 5.1e+06 | 7.47e+07 | -3.13e+07 |