EC Number   |
|---|
    3.2.2.1 | both soaked and co-crystallized with transition-state inhibitor immucillin H |
| 3.2.2.1 | crystal structure is determined at 1.8 A resolution. It is crystallized using the hanging drop vapor diffusion method, mixing 0.001 ml of protein and 0.001 ml of aprecipitant solution consisting of 100 mM Hepes (pH 7.5), 5% PEG 3350, 5 mM CaCl2, 5 mM CdCl2, and 5 mM MgCl2 |
| 3.2.2.1 | hanging drop vapor diffusion method, unliganded structure and 3-deaza-adenosine complex |
| 3.2.2.1 | hanging drop vapor diffusion method, using 100 mM Bis-Tris (pH 6.5), 200 mM ammonium sulfate, and 22% (w/v) polyethylene glycol monomethyl ether 3350 |
| 3.2.2.1 | hanging-drop vapour-diffusion method |
| 3.2.2.1 | in complex with immucillin H, hanging drop vapour diffusion method, with 20% polyethylene glycol 4000 and 0.25 M ammonium sulfate in 10 mM potassium acetate, pH 5.0 |
| 3.2.2.1 | in complex with inhibitors, hanging drop vapour diffusion method, using 25% (w/v) PEG 3350 in 100 mM Bis-Tris buffer pH 6.5 and 0.2 M MgCl2 |
| 3.2.2.1 | in silico docking experiments using flavone, 5-hydroxyflavone, 7-hydroxyflavone, chrysin, apigenin, kaempferol, fisetin, and quercetin. All tested flavonoids show high affinities for the enzyme, the lowest free binding energy ranging from -10.23 to -7.14 kcal/mol |
| 3.2.2.1 | molecular mechanics and dynamics simulations. The ribose release process can be divided into ribose dissociation and ribose release steps The ribose dissociation includes cleavage and exchange stages, in which a metastable 6fold intermediate will recover to an 8fold coordination shell of Ca2+ . The estimated barrier for the rate-determining step of the entire reaction is 13.0 kcal/mol, which is comparable to the experimental value of 16.7 kcal/mol. The gating mechanism arising from loop1 and loop2, as well as key residues around the active pocket, plays an important role in manipulating the ribose release |
| 3.2.2.1 | purified recombinant detagged enzyme, in complex with iminoribitol-based competitive inhibitors UAMC-00363, immucillin-A and UAMC-00312, X-ray diffraction structure determination and analysis at 1.28-2.18 A resolution |
