Binding information for 2rcx_ligand_3_13.mol2(FDBF00184)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rcx_ligand_3_13.mol2 | 2rcx | 1 | -6.64 | CC(=O)NCc1ccccc1 | 11 |
Structure and binding mode of 2rcx_ligand_3_13.mol2(FDBF00184)
Important binding residues for 2rcx_ligand_3_13.mol2(FDBF00184)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rcx | GLN120 | -0.48 | -0.93 | -1.41 | 1.10 | -0.31 |
| 2rcx | TYR150 | -0.66 | -0.67 | -1.33 | 0.99 | -0.34 |
| 2rcx | ASN152 | -0.71 | -5.08 | -5.79 | 3.08 | -2.71 |
| 2rcx | TYR221 | -1.87 | 0.01 | -1.86 | 0.34 | -1.52 |
| 2rcx | LEU293 | -0.54 | 0.38 | -0.16 | -0.30 | -0.46 |
| 2rcx | ALA318 | -0.97 | -2.68 | -3.65 | 1.58 | -2.06 |
