Binding information for 4f4p_ligand_2_0.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f4p_ligand_2_0.mol2 | 4f4p | 0.604167 | -7.63 | c1(cc(ccc1)c1ncccc1)N1CC[NH2+]CC1 | 18 |
Structure and binding mode of 4f4p_ligand_2_0.mol2(FDBF03733)
Important binding residues for 4f4p_ligand_2_0.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f4p | LEU377 | -2.15 | -0.33 | -2.48 | 0.56 | -1.92 |
| 4f4p | GLY378 | -0.56 | 0.34 | -0.22 | -0.34 | -0.56 |
| 4f4p | VAL385 | -1.11 | 0.15 | -0.96 | -0.48 | -1.45 |
| 4f4p | MET450 | -0.48 | -0.22 | -0.7 | 0.16 | -0.54 |
| 4f4p | GLY454 | -0.96 | 0.64 | -0.32 | -0.71 | -1.04 |
| 4f4p | PRO455 | -2.06 | 1.20 | -0.86 | -1.30 | -2.17 |
| 4f4p | ASP494 | -0.05 | -39.82 | -39.87 | 39.55 | -0.32 |
| 4f4p | ASN499 | -0.05 | -10.10 | -10.15 | 7.40 | -2.75 |
| 4f4p | LEU501 | -1.26 | 0.71 | -0.55 | -0.54 | -1.10 |
| 4f4p | SER511 | -0.51 | -1.51 | -2.02 | 1.02 | -1.00 |
| 4f4p | ASP512 | -0.61 | -40.77 | -41.38 | 39.66 | -1.72 |
