Binding information for 4r3c_ligand.mol2(FDBF01829)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r3c_ligand.mol2 | 4r3c | 0.614173 | -9.85 | C[NH+]1CCN(CC1)c1cc(c2ccncc2)c(nn1)c1cc2ccccc2cc1 | 30 |
Structure and binding mode of 4r3c_ligand.mol2(FDBF01829)
Important binding residues for 4r3c_ligand.mol2(FDBF01829)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r3c | VAL38 | -1.42 | 0.27 | -1.15 | -0.36 | -1.51 |
| 4r3c | VAL50 | -0.13 | 0.13 | 0 | -0.32 | -0.31 |
| 4r3c | ALA51 | -1.71 | -0.11 | -1.82 | 0.08 | -1.74 |
| 4r3c | VAL52 | -0.60 | -0.20 | -0.8 | 0.31 | -0.50 |
| 4r3c | LYS53 | -2.65 | 11.29 | 8.64 | -10.81 | -2.17 |
| 4r3c | LEU75 | -0.62 | -9.64 | -10.26 | 9.71 | -0.55 |
| 4r3c | ILE84 | -1.43 | 13.75 | 12.32 | -12.84 | -0.52 |
| 4r3c | LEU104 | -1.14 | -0.15 | -1.29 | 0.26 | -1.02 |
| 4r3c | VAL105 | -0.94 | -0.09 | -1.03 | -0.02 | -1.04 |
| 4r3c | THR106 | -2.16 | -0.19 | -2.35 | 0.01 | -2.35 |
| 4r3c | LEU108 | -0.95 | -0.67 | -1.62 | -0.24 | -1.86 |
| 4r3c | MET109 | -0.53 | -2.23 | -2.76 | 1.38 | -1.38 |
| 4r3c | SER154 | -0.94 | -7.21 | -8.15 | 6.78 | -1.37 |
| 4r3c | ASN155 | -0.79 | -4.24 | -5.03 | 4.67 | -0.37 |
| 4r3c | ALA157 | -0.30 | 0.64 | 0.34 | -0.71 | -0.37 |
| 4r3c | LEU167 | -2.24 | 0.73 | -1.51 | -0.95 | -2.45 |
