Binding information for 4di2_ligand_4_261.mol2(FDBF02783)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4di2_ligand_4_261.mol2 | 4di2 | 1 | -6.15 | C[C@H](CNC(=O)CC)O | 9 |
Structure and binding mode of 4di2_ligand_4_261.mol2(FDBF02783)
Important binding residues for 4di2_ligand_4_261.mol2(FDBF02783)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4di2 | GLY34 | -0.73 | 1.51 | 0.78 | -1.51 | -0.72 |
| 4di2 | SER35 | -0.48 | 0.35 | -0.13 | -0.25 | -0.37 |
| 4di2 | TYR71 | -0.88 | -2.31 | -3.19 | 1.94 | -1.26 |
| 4di2 | THR72 | -1.22 | -4.93 | -6.15 | 5.15 | -1.00 |
| 4di2 | GLY230 | -0.71 | -2.40 | -3.11 | 1.72 | -1.39 |
