Binding information for 4r3b_ligand_1_2.mol2(FDBF04706)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r3b_ligand_1_2.mol2 | 4r3b | 1 | -5.12 | CC=[NH2] | 3 |
Structure and binding mode of 4r3b_ligand_1_2.mol2(FDBF04706)
Important binding residues for 4r3b_ligand_1_2.mol2(FDBF04706)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r3b | ASN170 | -0.59 | -2.11 | -2.7 | 2.29 | -0.41 |
| 4r3b | GLU171 | -0.01 | -29.23 | -29.24 | 28.91 | -0.33 |
| 4r3b | ALA237 | -0.10 | -5.11 | -5.21 | 4.63 | -0.58 |
| 4r3b | GLY238 | -0.13 | -23.42 | -23.55 | 22.99 | -0.56 |
| 4r3b | GLU240 | -0.02 | -33.12 | -33.14 | 32.80 | -0.34 |
