Binding information for 4mm4_ligand_frag_2.mol2(FDBF00670)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm4_ligand_frag_2.mol2 | 4mm4 | 1 | -6.26 | C1CCCC[NH2+]1 | 6 |
Structure and binding mode of 4mm4_ligand_frag_2.mol2(FDBF00670)
Important binding residues for 4mm4_ligand_frag_2.mol2(FDBF00670)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm4 | TYR21 | -1.17 | -9.59 | -10.76 | 6.80 | -3.96 |
| 4mm4 | ALA22 | -0.76 | -5.03 | -5.79 | 4.57 | -1.22 |
| 4mm4 | ASP24 | -1.48 | -41.91 | -43.39 | 42.93 | -0.47 |
| 4mm4 | ASN27 | -0.09 | -18.83 | -18.92 | 18.56 | -0.37 |
| 4mm4 | TYR108 | -0.53 | 1.17 | 0.64 | -1.00 | -0.35 |
| 4mm4 | SER254 | -0.54 | -4.29 | -4.83 | 4.26 | -0.57 |
| 4mm4 | GLY256 | -0.58 | 0.99 | 0.41 | -1.06 | -0.66 |
| 4mm4 | PHE259 | -0.50 | -15.63 | -16.13 | 15.62 | -0.52 |
| 4mm4 | SER355 | -0.67 | 2.29 | 1.62 | -2.08 | -0.47 |
