Ligand | Intermolecular energy (kcal mol-1) | H-bond energy (kcal mol-1) | Residues and water molecules involved in H-bonds | Distance (Å) | H-bond energy (kcal mol-1) |
---|---|---|---|---|---|
NADH RMSD 1.437 | -180.166 | -11.878 | Met30(2) | 3.293 | -0.331 |
2.972 | -1.534 | ||||
Gly99 | 3.329 | -1.355 | |||
Asp53 | 3.259 | -1.707 | |||
Ile31 | 2.267 | 0.288 | |||
Gly29 | 2.876 | -0.758 | |||
Gly32 | 3.301 | -1.495 | |||
Phe100 | 3.213 | -1.933 | |||
Ser245 | 3.585 | -0.077 | |||
Leu163(2) | 3.536 | -0.060 | |||
3.522 | -0.392 | ||||
His195 | 3.595 | -0.025 | |||
Val138 | 2.737 | -2.500 | |||
H2O (2) | 3.466 | -0.671 | |||
3.172 | -2.142 | ||||
H2O | 1.004 | 11.271 | |||
H2O | 2.946 | -2.500 | |||
H2O | 1.992 | 2.675 | |||
H2O | 3.111 | -2.445 | |||
H2O | 3.086 | -2.500 | |||
H2O | 2.911 | -2.500 | |||
CQ | -148.459 | -3.232 | Ile31 | 3.344 | -1.278 |
Met30 | 3.013 | -0.962 | |||
(-133.455) | Asn140 | 2.866 | -0.992 | ||
H2O | 3.210 | -1.951 | |||
CQAn28 | -131.266 | -4.086 | Asp53 | 3.283 | -1.586 |
(-123.897) | Gly99 | 3.014 | -2.500 | ||
CQAn33 | -135.340 | -4.602 | Val138 | 2.593 | -2.105 |
Thr97 | 2.843 | -2.498 | |||
(-123.651) | H2O | 3.093 | -2.500 | ||
H2O | 2.758 | -2.500 | |||
H2O | 3.336 | -1.321 | |||
CQAn34 | -123.505 | -3.088 | Asp53 | 2.762 | -1.575 |
(-115.999) | Thr97 | 3.127 | -1.513 | ||
H2O | 2.967 | -2.500 | |||
CQAn37 | -141.264 | -2.500 | Asp53 | 2.938 | -2.500 |
(-131.154) | H2O | 3.210 | -1.951 | ||
CQAn39 | -145.727 | -2.500 | Asp53 | 2.869 | -2.500 |
(-123.226) | H2O | 3.263 | -1.685 | ||
CQAn45 | -131.123 | -1.544 | Gly99 | 2.999 | -1.544 |
(-110.764) |