Binding information for 3el1_ligand_4_455.mol2(FDBF02005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3el1_ligand_4_455.mol2 | 3el1 | 1 | -6.75 | C(C(=O)NCC)C(C)(C)C | 10 |
Structure and binding mode of 3el1_ligand_4_455.mol2(FDBF02005)
Important binding residues for 3el1_ligand_4_455.mol2(FDBF02005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3el1 | ILE50 | -0.78 | -1.12 | -1.9 | 0.89 | -1.00 |
| 3el1 | ILE84 | -0.41 | 0.09 | -0.32 | -0.15 | -0.47 |
| 3el1 | GLY27 | -0.91 | -1.21 | -2.12 | 1.53 | -0.59 |
| 3el1 | GLY49 | -0.72 | -1.56 | -2.28 | 1.24 | -1.04 |
| 3el1 | ILE50 | -0.40 | 0.08 | -0.32 | -0.11 | -0.42 |
| 3el1 | ILE84 | -0.72 | 0.03 | -0.69 | -0.07 | -0.75 |
