Binding information for 4qkx_ligand_3_28.mol2(FDBF00729)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qkx_ligand_3_28.mol2 | 4qkx | 1 | -5.75 | CC[NH2+]CCO | 6 |
Structure and binding mode of 4qkx_ligand_3_28.mol2(FDBF00729)
Important binding residues for 4qkx_ligand_3_28.mol2(FDBF00729)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qkx | ASP1113 | 0.81 | -55.24 | -54.43 | 52.50 | -1.93 |
| 4qkx | VAL1114 | -0.38 | 0.41 | 0.03 | -0.54 | -0.51 |
| 4qkx | VAL1117 | -0.35 | 1.54 | 1.19 | -1.68 | -0.49 |
| 4qkx | PHE1193 | -0.93 | -0.93 | -1.86 | 0.78 | -1.08 |
| 4qkx | LEU1310 | -0.01 | -16.61 | -16.62 | 16.30 | -0.32 |
| 4qkx | ASN1312 | -1.04 | 12.77 | 11.73 | -14.55 | -2.83 |
| 4qkx | TYR1316 | -0.81 | -13.80 | -14.61 | 13.62 | -0.99 |
