Binding information for 1db4_ligand_6_16.mol2(FDBF02172)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1db4_ligand_6_16.mol2 | 1db4 | 0.807692 | -7.72 | CCCO[C@H]1CC[C@@H]2[C@H](C1)[C@H](C)[C@@H]([N@@H+]2C)C | 16 |
Structure and binding mode of 1db4_ligand_6_16.mol2(FDBF02172)
Important binding residues for 1db4_ligand_6_16.mol2(FDBF02172)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1db4 | LEU2 | -1.30 | -0.22 | -1.52 | 0.05 | -1.47 |
| 1db4 | PHE5 | -1.13 | -0.55 | -1.68 | 0.69 | -0.99 |
| 1db4 | ALA17 | -0.39 | -0.18 | -0.57 | 0.22 | -0.36 |
| 1db4 | TYR21 | -0.89 | 0.32 | -0.57 | 0.15 | -0.42 |
| 1db4 | GLY22 | -0.59 | 0.42 | -0.17 | -0.18 | -0.35 |
| 1db4 | HIS27 | -0.17 | 0.20 | 0.03 | -0.58 | -0.56 |
| 1db4 | CYS28 | -0.92 | -0.41 | -1.33 | 0.65 | -0.69 |
| 1db4 | GLY29 | -2.06 | -1.45 | -3.51 | 0.88 | -2.64 |
| 1db4 | VAL30 | -1.62 | 0.16 | -1.46 | 0.29 | -1.17 |
| 1db4 | GLY31 | -0.25 | 0.19 | -0.06 | -0.40 | -0.46 |
| 1db4 | CYS44 | -0.65 | -0.12 | -0.77 | 0.33 | -0.44 |
| 1db4 | TYR51 | -1.06 | 0.21 | -0.85 | 0.29 | -0.57 |
