Binding information for 4txe_ligand_frag_0.mol2(FDBF03033)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4txe_ligand_frag_0.mol2 | 4txe | 0.880952 | -7.57 | C1c2ccccc2CC1[NH3+] | 10 |
Structure and binding mode of 4txe_ligand_frag_0.mol2(FDBF03033)
Important binding residues for 4txe_ligand_frag_0.mol2(FDBF03033)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4txe | TYR32 | -1.86 | -17.69 | -19.55 | 18.28 | -1.27 |
| 4txe | ASP155 | 0.26 | -51.92 | -51.66 | 49.38 | -2.28 |
| 4txe | GLU157 | -0.03 | -62.65 | -62.68 | 61.90 | -0.78 |
| 4txe | ILE211 | -0.33 | -0.41 | -0.74 | 0.16 | -0.58 |
| 4txe | GLN212 | -2.02 | -0.93 | -2.95 | 1.12 | -1.82 |
| 4txe | LEU248 | -0.47 | -1.33 | -1.8 | 1.27 | -0.53 |
| 4txe | ALA283 | -0.66 | -0.12 | -0.78 | 0.00 | -0.78 |
| 4txe | LEU284 | -0.44 | -0.08 | -0.52 | 0.14 | -0.38 |
| 4txe | TRP285 | -1.35 | -1.99 | -3.34 | 1.92 | -1.43 |
