Binding information for 3hmm_ligand_1_2.mol2(FDBF00372)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hmm_ligand_1_2.mol2 | 3hmm | 1 | -6.13 | Nc1ccncc1 | 7 |
Structure and binding mode of 3hmm_ligand_1_2.mol2(FDBF00372)
Important binding residues for 3hmm_ligand_1_2.mol2(FDBF00372)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hmm | ILE11 | -0.70 | -0.33 | -1.03 | 0.58 | -0.44 |
| 3hmm | VAL19 | -0.48 | -0.19 | -0.67 | -0.12 | -0.79 |
| 3hmm | ALA30 | -0.59 | -0.20 | -0.79 | 0.07 | -0.72 |
| 3hmm | LEU60 | -0.47 | 0.37 | -0.1 | -0.23 | -0.33 |
| 3hmm | TYR82 | -1.27 | -1.51 | -2.78 | 0.75 | -2.03 |
| 3hmm | HIS83 | -0.09 | -2.30 | -2.39 | 1.13 | -1.26 |
| 3hmm | GLY86 | -0.46 | 0.35 | -0.11 | -0.33 | -0.44 |
| 3hmm | LEU140 | -1.31 | -0.04 | -1.35 | -0.04 | -1.39 |
