Binding information for 3b1u_ligand_frag_1.mol2(FDBF04706)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b1u_ligand_frag_1.mol2 | 3b1u | 1 | -5.18 | N=CC | 3 |
Structure and binding mode of 3b1u_ligand_frag_1.mol2(FDBF04706)
Important binding residues for 3b1u_ligand_frag_1.mol2(FDBF04706)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b1u | GLN349 | -0.28 | -0.17 | -0.45 | -0.36 | -0.81 |
| 3b1u | GLY408 | -0.25 | -0.52 | -0.77 | -0.10 | -0.87 |
| 3b1u | VAL469 | -0.36 | 0.14 | -0.22 | -0.15 | -0.37 |
| 3b1u | ASN588 | -0.30 | 0.02 | -0.28 | -0.19 | -0.47 |
