Binding information for 2yem_ligand_frag_2.mol2(FDBF01234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yem_ligand_frag_2.mol2 | 2yem | 0.806818 | -7.24 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
Structure and binding mode of 2yem_ligand_frag_2.mol2(FDBF01234)
Important binding residues for 2yem_ligand_frag_2.mol2(FDBF01234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yem | TRP374 | -0.68 | -0.11 | -0.79 | 0.33 | -0.45 |
| 2yem | PRO375 | -1.99 | -0.90 | -2.89 | 1.46 | -1.43 |
| 2yem | PHE376 | -0.81 | -0.20 | -1.01 | 0.33 | -0.69 |
| 2yem | VAL380 | -0.95 | 0.27 | -0.68 | -0.29 | -0.96 |
| 2yem | LEU385 | -1.14 | 0.07 | -1.07 | -0.19 | -1.26 |
| 2yem | LEU387 | -0.55 | 0.42 | -0.13 | -0.36 | -0.48 |
| 2yem | CYS429 | -0.84 | 0.96 | 0.12 | -0.92 | -0.79 |
| 2yem | TYR432 | -0.54 | -0.64 | -1.18 | 0.75 | -0.43 |
| 2yem | ASN433 | -0.46 | -3.12 | -3.58 | 1.65 | -1.93 |
| 2yem | VAL439 | -2.14 | -0.57 | -2.71 | 0.17 | -2.54 |
