Binding information for 4k2g_ligand_frag_2.mol2(FDBF00569)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k2g_ligand_frag_2.mol2 | 4k2g | 1 | -5.60 | CC#N | 3 |
Structure and binding mode of 4k2g_ligand_frag_2.mol2(FDBF00569)
Important binding residues for 4k2g_ligand_frag_2.mol2(FDBF00569)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k2g | TRP378 | -0.46 | -0.26 | -0.72 | 0.21 | -0.50 |
| 4k2g | ILE400 | -0.18 | -0.39 | -0.57 | 0.17 | -0.39 |
| 4k2g | PRO401 | -0.73 | -0.64 | -1.37 | 0.24 | -1.12 |
| 4k2g | TRP402 | -1.95 | -1.27 | -3.22 | 0.80 | -2.42 |
| 4k2g | VAL403 | -0.61 | 0.24 | -0.37 | -0.13 | -0.50 |
