Binding information for 4ryc_ligand_4_15.mol2(FDBF01193)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ryc_ligand_4_15.mol2 | 4ryc | 0.604651 | -7.26 | COc1cccc(C(=O)NC(C)C)c1 | 14 |
Structure and binding mode of 4ryc_ligand_4_15.mol2(FDBF01193)
Important binding residues for 4ryc_ligand_4_15.mol2(FDBF01193)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ryc | GLN13 | -0.75 | 0.04 | -0.71 | 0.14 | -0.56 |
| 4ryc | VAL30 | -0.76 | 0.13 | -0.63 | -0.21 | -0.84 |
| 4ryc | TYR75 | -1.23 | -0.48 | -1.71 | 0.78 | -0.93 |
| 4ryc | PHE112 | -0.72 | -0.08 | -0.8 | 0.23 | -0.57 |
| 4ryc | ALA115 | -0.26 | -0.01 | -0.27 | -0.07 | -0.34 |
| 4ryc | PHE117 | -1.75 | -0.39 | -2.14 | 0.55 | -1.59 |
| 4ryc | VAL120 | -0.38 | 0.12 | -0.26 | -0.20 | -0.46 |
