Binding information for 1msm_ligand_2_0.mol2(FDBF00403)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1msm_ligand_2_0.mol2 | 1msm | 1 | -6.87 | CNC(=O)c1cccc(c1C)O | 12 |
Structure and binding mode of 1msm_ligand_2_0.mol2(FDBF00403)
Important binding residues for 1msm_ligand_2_0.mol2(FDBF00403)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1msm | ILE50 | -1.00 | -0.63 | -1.63 | 0.31 | -1.32 |
| 1msm | GLY27 | -0.76 | -1.98 | -2.74 | 1.69 | -1.05 |
| 1msm | ALA28 | -1.83 | -0.58 | -2.41 | 0.31 | -2.11 |
| 1msm | ASP29 | -1.72 | -3.60 | -5.32 | 4.47 | -0.85 |
| 1msm | ASP30 | -0.08 | -10.52 | -10.6 | 9.07 | -1.53 |
| 1msm | ILE47 | -1.43 | -0.05 | -1.48 | -0.26 | -1.75 |
| 1msm | GLY49 | -0.67 | -1.27 | -1.94 | 1.11 | -0.83 |
| 1msm | ILE84 | -0.61 | -0.01 | -0.62 | -0.00 | -0.62 |
