Binding information for 4p7m_ligand_2_0.mol2(FDBF00367)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4p7m_ligand_2_0.mol2 | 4p7m | 0.732143 | -6.85 | c1c(cccc1Oc1ccnc(c1)C)O | 15 |
Structure and binding mode of 4p7m_ligand_2_0.mol2(FDBF00367)
Important binding residues for 4p7m_ligand_2_0.mol2(FDBF00367)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4p7m | CYS2 | -0.64 | 0.18 | -0.46 | -0.17 | -0.63 |
| 4p7m | TYR37 | -1.55 | -0.64 | -2.19 | 1.12 | -1.08 |
| 4p7m | ILE38 | -0.42 | -0.33 | -0.75 | 0.22 | -0.53 |
| 4p7m | MET39 | -1.28 | -0.19 | -1.47 | 0.34 | -1.13 |
| 4p7m | SER64 | -1.20 | 1.57 | 0.37 | -0.73 | -0.37 |
| 4p7m | PHE59 | -0.58 | 0.05 | -0.53 | 0.04 | -0.49 |
| 4p7m | TYR96 | -1.48 | 1.39 | -0.09 | -0.44 | -0.53 |
