Binding information for 4y2q_ligand_1_1.mol2(FDBF01634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y2q_ligand_1_1.mol2 | 4y2q | 0.894737 | -7.18 | c1ccc(nc1)N1CC[NH2+]CC1 | 12 |
Structure and binding mode of 4y2q_ligand_1_1.mol2(FDBF01634)
Important binding residues for 4y2q_ligand_1_1.mol2(FDBF01634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4y2q | PHE267 | -1.28 | -2.47 | -3.75 | 3.00 | -0.75 |
| 4y2q | PRO268 | -0.29 | -0.24 | -0.53 | 0.14 | -0.38 |
| 4y2q | ASP335 | 2.61 | -50.19 | -47.58 | 44.76 | -2.83 |
| 4y2q | TYR383 | -0.77 | 14.05 | 13.28 | -14.62 | -1.35 |
| 4y2q | LEU408 | -0.64 | -0.27 | -0.91 | 0.34 | -0.56 |
| 4y2q | LEU417 | -0.58 | -0.48 | -1.06 | 0.52 | -0.54 |
| 4y2q | MET419 | -1.33 | -15.26 | -16.59 | 15.86 | -0.72 |
| 4y2q | VAL498 | -1.06 | 1.47 | 0.41 | -1.69 | -1.27 |
| 4y2q | LEU499 | -0.42 | -15.62 | -16.04 | 15.64 | -0.40 |
| 4y2q | TRP525 | -1.54 | -14.23 | -15.77 | 15.15 | -0.62 |
