Binding information for 3b1t_ligand_3_7.mol2(FDBF01114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b1t_ligand_3_7.mol2 | 3b1t | 0.6 | -5.90 | CCNC(=N)C | 6 |
Structure and binding mode of 3b1t_ligand_3_7.mol2(FDBF01114)
Important binding residues for 3b1t_ligand_3_7.mol2(FDBF01114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b1t | TRP347 | -1.42 | -0.05 | -1.47 | 0.35 | -1.12 |
| 3b1t | GLN349 | -0.42 | -0.67 | -1.09 | -0.14 | -1.22 |
| 3b1t | ARG372 | -0.08 | -0.66 | -0.74 | 0.32 | -0.41 |
| 3b1t | SER406 | -0.11 | -1.61 | -1.72 | 1.22 | -0.49 |
| 3b1t | GLY408 | -0.34 | -0.54 | -0.88 | 0.28 | -0.60 |
| 3b1t | VAL469 | -0.47 | 0.28 | -0.19 | -0.45 | -0.64 |
| 3b1t | GLY641 | -0.55 | -0.08 | -0.63 | 0.25 | -0.39 |
