Binding information for 3b1t_ligand_frag_1.mol2(FDBF04706)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b1t_ligand_frag_1.mol2 | 3b1t | 1 | -5.23 | N=CC | 3 |
Structure and binding mode of 3b1t_ligand_frag_1.mol2(FDBF04706)
Important binding residues for 3b1t_ligand_frag_1.mol2(FDBF04706)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b1t | GLN349 | -0.35 | 0.06 | -0.29 | -0.64 | -0.93 |
| 3b1t | SER406 | -0.06 | -0.20 | -0.26 | -0.08 | -0.34 |
| 3b1t | PHE407 | -0.05 | -0.05 | -0.1 | -0.25 | -0.34 |
| 3b1t | GLY408 | -0.28 | -0.66 | -0.94 | -0.12 | -1.06 |
| 3b1t | VAL469 | -0.30 | 0.12 | -0.18 | -0.18 | -0.36 |
| 3b1t | ASN588 | -0.31 | -0.10 | -0.41 | -0.05 | -0.45 |
