Binding information for 2pks_ligand.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pks_ligand.mol2 | 2pks | 0.460993 | -9.29 | Cc1cccc(c1)C(=O)c1ccnc(NCc2ccc(cc2)C(=[NH2+])N)c1 | 27 |
Structure and binding mode of 2pks_ligand.mol2(FDBF00921)
Important binding residues for 2pks_ligand.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pks | TRP86 | -1.26 | -9.79 | -11.05 | 10.05 | -1.00 |
| 2pks | LEU132 | -1.09 | -0.25 | -1.34 | 0.24 | -1.10 |
| 2pks | ILE209 | -1.21 | 0.35 | -0.86 | -0.49 | -1.35 |
| 2pks | ASP229 | 4.70 | -53.57 | -48.87 | 44.03 | -4.84 |
| 2pks | ALA230 | -1.51 | -2.36 | -3.87 | 2.66 | -1.20 |
| 2pks | CYS231 | -1.76 | -0.75 | -2.51 | 0.85 | -1.67 |
| 2pks | GLU232 | -1.31 | -18.04 | -19.35 | 18.46 | -0.88 |
| 2pks | ASP234 | -0.28 | -19.09 | -19.37 | 18.72 | -0.64 |
| 2pks | SER235 | -0.77 | -0.33 | -1.1 | 0.72 | -0.38 |
| 2pks | TRP257 | -3.30 | -2.25 | -5.55 | 2.55 | -2.99 |
| 2pks | GLU259 | -1.02 | -15.78 | -16.8 | 15.95 | -0.85 |
| 2pks | GLY260 | -0.14 | -5.37 | -5.51 | 4.61 | -0.90 |
| 2pks | CYS261 | -0.91 | 0.22 | -0.69 | -0.45 | -1.14 |
| 2pks | PHE269 | -0.42 | -1.70 | -2.12 | 1.56 | -0.55 |
| 2pks | TYR270 | -0.23 | -15.93 | -16.16 | 15.62 | -0.54 |
