Binding information for 3mlb_ligand.mol2(FDBF07500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mlb_ligand.mol2 | 3mlb | 0.496 | -12.43 | O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2Cl)cc1 | 41 |
Structure and binding mode of 3mlb_ligand.mol2(FDBF07500)
Important binding residues for 3mlb_ligand.mol2(FDBF07500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mlb | ILE7 | -0.73 | 0.57 | -0.16 | -0.30 | -0.46 |
| 3mlb | GLY8 | -0.88 | -2.40 | -3.28 | 2.35 | -0.93 |
| 3mlb | PHE103 | -0.88 | -0.52 | -1.4 | 1.07 | -0.33 |
| 3mlb | ILE104 | -1.21 | -0.80 | -2.01 | 1.18 | -0.83 |
| 3mlb | ILE105 | -2.19 | -2.87 | -5.06 | 1.28 | -3.77 |
| 3mlb | GLY106 | -1.48 | -0.93 | -2.41 | 0.70 | -1.71 |
| 3mlb | MET109 | -1.93 | -1.30 | -3.23 | 1.32 | -1.91 |
| 3mlb | TYR112 | -4.14 | -2.89 | -7.03 | 2.66 | -4.37 |
| 3mlb | LYS115 | -1.44 | 0.38 | -1.06 | 0.38 | -0.68 |
| 3mlb | TRP116 | -3.66 | 0.03 | -3.63 | 1.30 | -2.33 |
| 3mlb | ILE7 | -0.69 | 0.53 | -0.16 | -0.29 | -0.45 |
| 3mlb | GLY8 | -0.75 | -2.06 | -2.81 | 2.04 | -0.77 |
| 3mlb | PHE103 | -0.86 | -0.31 | -1.17 | 0.85 | -0.32 |
| 3mlb | ILE104 | -1.28 | -0.83 | -2.11 | 1.16 | -0.95 |
| 3mlb | ILE105 | -2.36 | -2.54 | -4.9 | 1.30 | -3.59 |
| 3mlb | GLY106 | -1.53 | -1.29 | -2.82 | 0.82 | -2.00 |
| 3mlb | MET109 | -1.66 | -1.53 | -3.19 | 1.47 | -1.71 |
| 3mlb | TYR112 | -3.92 | -2.85 | -6.77 | 2.83 | -3.94 |
| 3mlb | LYS115 | -1.58 | 0.39 | -1.19 | 0.83 | -0.36 |
| 3mlb | TRP116 | -3.75 | -0.18 | -3.93 | 1.35 | -2.58 |
| 3mlb | VAL131 | -0.57 | 0.25 | -0.32 | -0.19 | -0.51 |
