Binding information for 2c0o_ligand_frag_4.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c0o_ligand_frag_4.mol2 | 2c0o | 0.85 | -7.64 | NC(=O)[C@@H]1[N@H+]([C@@H]2[C@@H](C1)CCCC2)C | 13 |
Structure and binding mode of 2c0o_ligand_frag_4.mol2(FDBF01111)
Important binding residues for 2c0o_ligand_frag_4.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c0o | GLU284 | -0.46 | -0.34 | -0.8 | 0.38 | -0.42 |
| 2c0o | ALA285 | -0.65 | -0.11 | -0.76 | 0.01 | -0.76 |
| 2c0o | MET288 | -0.77 | 0.27 | -0.5 | -0.12 | -0.62 |
| 2c0o | VAL297 | -0.61 | -0.38 | -0.99 | 0.35 | -0.64 |
| 2c0o | LEU299 | -1.26 | 0.12 | -1.14 | -0.09 | -1.23 |
| 2c0o | ILE310 | -1.38 | -0.28 | -1.66 | 0.13 | -1.53 |
| 2c0o | THR312 | -0.66 | -0.33 | -0.99 | 0.30 | -0.69 |
| 2c0o | ALA377 | -0.54 | -1.60 | -2.14 | 0.82 | -1.32 |
| 2c0o | ASP378 | -1.51 | 0.13 | -1.38 | -0.25 | -1.63 |
| 2c0o | GLY380 | -0.64 | -0.43 | -1.07 | 0.29 | -0.77 |
| 2c0o | LEU381 | -1.52 | -0.41 | -1.93 | 0.24 | -1.70 |
| 2c0o | VAL384 | -0.33 | -0.04 | -0.37 | -0.04 | -0.40 |
