Binding information for 4tw7_ligand_2_121.mol2(FDBF00784)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tw7_ligand_2_121.mol2 | 4tw7 | 0.864865 | -8.36 | C1CCCCN1C(=O)CC1CCCCC1 | 15 |
Structure and binding mode of 4tw7_ligand_2_121.mol2(FDBF00784)
Important binding residues for 4tw7_ligand_2_121.mol2(FDBF00784)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tw7 | TYR57 | -1.57 | 0.72 | -0.85 | -0.25 | -1.09 |
| 4tw7 | GLY59 | -0.85 | -0.14 | -0.99 | 0.44 | -0.56 |
| 4tw7 | LEU61 | -0.83 | -0.07 | -0.9 | 0.25 | -0.65 |
| 4tw7 | PHE67 | -0.61 | -0.00 | -0.61 | -0.04 | -0.66 |
| 4tw7 | PHE77 | -1.00 | 0.87 | -0.13 | -0.43 | -0.56 |
| 4tw7 | VAL86 | -0.82 | 0.10 | -0.72 | -0.11 | -0.84 |
| 4tw7 | ILE87 | -1.14 | -0.20 | -1.34 | 0.41 | -0.92 |
| 4tw7 | TRP90 | -1.64 | -0.36 | -2 | 1.31 | -0.69 |
| 4tw7 | ILE122 | -0.64 | -0.11 | -0.75 | 0.06 | -0.69 |
| 4tw7 | PRO123 | -0.04 | 0.94 | 0.9 | -1.23 | -0.32 |
| 4tw7 | LEU128 | -1.01 | -0.08 | -1.09 | 0.16 | -0.93 |
| 4tw7 | PHE130 | -2.00 | -0.32 | -2.32 | 0.80 | -1.52 |
