Binding information for 3hmm_ligand_frag_0.mol2(FDBF00363)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hmm_ligand_frag_0.mol2 | 3hmm | 0.574468 | -6.61 | c1(ccccn1)C | 7 |
Structure and binding mode of 3hmm_ligand_frag_0.mol2(FDBF00363)
Important binding residues for 3hmm_ligand_frag_0.mol2(FDBF00363)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hmm | VAL19 | -0.40 | 0.15 | -0.25 | -0.12 | -0.37 |
| 3hmm | ALA30 | -0.42 | -0.24 | -0.66 | 0.29 | -0.37 |
| 3hmm | VAL31 | -0.65 | -0.11 | -0.76 | 0.10 | -0.67 |
| 3hmm | LYS32 | -1.96 | -4.32 | -6.28 | 3.88 | -2.40 |
| 3hmm | LEU60 | -0.83 | -0.75 | -1.58 | 0.90 | -0.68 |
| 3hmm | LEU78 | -1.43 | 0.25 | -1.18 | 0.09 | -1.10 |
| 3hmm | VAL79 | -0.81 | 0.02 | -0.79 | -0.11 | -0.91 |
| 3hmm | SER80 | -1.20 | 0.22 | -0.98 | 0.47 | -0.51 |
