Binding information for 4jzi_ligand.mol2(FDBF01193)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jzi_ligand.mol2 | 4jzi | 0.619048 | -9.63 | O=C(N[C@@H]1CC[C@@H]([NH3+])CC1)c1cc(nc(c1)Oc1ccc(C(=[NH2+])N)cc1)Oc1ccc(C(=[NH2+])N)cc1 | 37 |
Structure and binding mode of 4jzi_ligand.mol2(FDBF01193)
Important binding residues for 4jzi_ligand.mol2(FDBF01193)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jzi | VAL17 | -0.05 | -31.88 | -31.93 | 31.47 | -0.46 |
| 4jzi | LEU33 | -0.02 | -32.12 | -32.14 | 31.75 | -0.39 |
| 4jzi | ALA35 | -0.02 | -28.11 | -28.13 | 27.83 | -0.31 |
| 4jzi | GLN38 | -0.03 | -30.58 | -30.61 | 30.30 | -0.32 |
| 4jzi | CYS42 | -0.40 | -38.41 | -38.81 | 38.02 | -0.79 |
| 4jzi | HIS57 | -1.15 | -3.49 | -4.64 | 3.77 | -0.88 |
| 4jzi | CYS58 | -0.71 | -3.86 | -4.57 | 3.94 | -0.63 |
| 4jzi | TYR59 | -0.38 | 0.53 | 0.15 | -0.74 | -0.60 |
| 4jzi | ILE60 | -0.61 | -1.65 | -2.26 | 1.83 | -0.43 |
| 4jzi | ASP60A | -0.05 | -32.54 | -32.59 | 32.16 | -0.44 |
| 4jzi | TYR60G | -0.64 | -1.79 | -2.43 | 1.43 | -1.00 |
| 4jzi | SER60H | -0.02 | -28.13 | -28.15 | 27.82 | -0.33 |
| 4jzi | TRP64 | -0.17 | -24.18 | -24.35 | 24.01 | -0.34 |
| 4jzi | PHE94 | -0.06 | -31.73 | -31.79 | 31.42 | -0.37 |
| 4jzi | PHE99 | -1.60 | -38.02 | -39.62 | 39.05 | -0.58 |
| 4jzi | VAL138 | -0.04 | -30.73 | -30.77 | 30.42 | -0.35 |
| 4jzi | HIS143 | -0.09 | -36.84 | -36.93 | 36.51 | -0.41 |
| 4jzi | TYR146 | -0.17 | -35.38 | -35.55 | 35.20 | -0.35 |
| 4jzi | ILE160 | -0.02 | -27.04 | -27.06 | 26.75 | -0.32 |
| 4jzi | LEU172 | -0.09 | -36.13 | -36.22 | 35.84 | -0.38 |
| 4jzi | GLN175 | -0.52 | -46.52 | -47.04 | 46.31 | -0.73 |
| 4jzi | VAL183 | -0.04 | -38.65 | -38.69 | 38.37 | -0.32 |
| 4jzi | ASP189 | -0.54 | -69.37 | -69.91 | 63.31 | -6.61 |
| 4jzi | SER190 | 0.47 | -10.10 | -9.63 | 5.62 | -4.01 |
| 4jzi | CYS191 | -1.55 | -1.15 | -2.7 | 1.17 | -1.53 |
| 4jzi | GLN192 | -1.30 | 2.42 | 1.12 | -2.27 | -1.15 |
| 4jzi | ASP194 | -0.31 | -40.46 | -40.77 | 39.97 | -0.80 |
| 4jzi | GLY197 | -0.02 | -33.88 | -33.9 | 33.46 | -0.44 |
| 4jzi | SER214 | -1.16 | -1.57 | -2.73 | 2.27 | -0.46 |
| 4jzi | TRP215 | -2.94 | -0.08 | -3.02 | 2.13 | -0.89 |
| 4jzi | GLY216 | -2.30 | -1.79 | -4.09 | 2.94 | -1.16 |
| 4jzi | ASP217 | -0.72 | -107.77 | -108.49 | 106.56 | -1.93 |
| 4jzi | CYS220 | -0.96 | 0.39 | -0.57 | -0.37 | -0.94 |
| 4jzi | GLN221A | -0.05 | -32.19 | -32.24 | 31.86 | -0.38 |
| 4jzi | VAL227 | -0.40 | -2.01 | -2.41 | 1.87 | -0.55 |
| 4jzi | TYR228 | -0.32 | -39.17 | -39.49 | 38.44 | -1.05 |
