Table 10 Comparison of binding affinity of Zn-MOF against glucosamine-6-phosphate synthase enzyme using (Code: 1XFF) with root mean square deviation values (RMSD).
Docking 1XFF | |||
|---|---|---|---|
Compound | Scoring energy (kcal/mol) (RMSD) | Involved amino acids (Atom bonding) | Type of interaction (MOF atom bonding) |
Zn-MOF (Theoretical fit sit) | −3.65 (3.0) | Gly-99 and Trp-74 (2.08 Å) | Backbone donor and backbone acceptor |
Zn-MOF (Glutamate sit) | −5.98(1.5) | Thr-76 (1.88oA and 2.47 Å) Gly-99 (1.49oA and 2.78 Å), His-97 (1.99oA and 1.88 Å) (Trp-74) (1.63oA) Cys-1 | Sidechain acceptor and sidechain donor Backbone acceptor and backbone acceptor Backbone acceptor and arene-cation interaction Backbone acceptor water Sidechain donor |
Glutamate | −6.93(1.06) | His-86 (2.94 Å) Asp-123 (2.31 Å) Gly-99 (2.86 Å) Thr-76 (1.96 Å) Cys-1 (3.0 Å) | Side chain acceptor Side chain acceptor Backbone acceptor amino Side chain acceptor amino Sidechain donor |
Gentamycin | −5.04(3.0) | Gly-99 (1.73 and 3.13 Å) His-86 (3.58 Å) Thr-76 (2.93 Å) Thr-124 (3.07 Å) Asp-123 (1.97 Å) | Backbone acceptor and donor Backbone acceptor Side chain acceptor Side chain acceptor Side chain acceptor |
