Binding information for 4f1q_ligand_frag_4.mol2(FDBF00003)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f1q_ligand_frag_4.mol2 | 4f1q | 1 | -5.49 | C(=O)N | 3 |
Structure and binding mode of 4f1q_ligand_frag_4.mol2(FDBF00003)
Important binding residues for 4f1q_ligand_frag_4.mol2(FDBF00003)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f1q | HIS1601 | -1.15 | -1.09 | -2.24 | 0.97 | -1.27 |
| 4f1q | GLY1602 | 0.24 | -4.71 | -4.47 | 2.73 | -1.74 |
| 4f1q | TYR1640 | -0.22 | -0.40 | -0.62 | 0.28 | -0.35 |
| 4f1q | SER1641 | 0.43 | -5.47 | -5.04 | 4.48 | -0.56 |
| 4f1q | TYR1646 | -0.98 | -0.66 | -1.64 | 0.56 | -1.08 |
