EC Number   |
|---|
    1.1.1.21 | - |
| 1.1.1.21 | docking studies of rhodanine-3-hippuric acid and its benzylidene derivatives |
| 1.1.1.21 | hanging drop vapour diffusion method, using 0.1 M HEPES pH 7.5, 20% (w/v) polyethylene glycol 4000 and 10% (v/v) 2-propanol |
| 1.1.1.21 | homology modeling of structure, a uniform negative electrostatic potential exists over the protein surface |
| 1.1.1.21 | in complex with citrate and inhibitor fidarestat, resolution of 0.82 A. After the catalytic event, a rearrangement of a bound ligand can trigger the opening of the safety-belt loop of G213-S226, initiating the release of the oxidized cofactor |
| 1.1.1.21 | in complex with inhibitor IDD552, crystallized at pH 5 and 8 |
| 1.1.1.21 | in complex with inhibitor zenarestat |
| 1.1.1.21 | in complex with inhibitors tolrestat, 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide and 2-[2-(carboxymethoxy)-2-oxoethyl]-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide. Unlike tolrestat, the naphthol[1,2-d]isothiazole inhibitors leave the specificity pocket in the closed state and ligand 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide extends the catalytic pocket by opening a novel subpocket. Inhibitor 2-[2-(carboxymethoxy)-2-oxoethyl]-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide provokes less pronounced induced-fit adaptations of the binding cavity |
| 1.1.1.21 | in complex with NADP+ and inhibitor 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid, 1.43 A resolution. The inhibitor occupies the active site with its carboxylate head group located at the catalytic cavity. In complex with inhibitor {[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid at 1.55 A resolution. The nitro-aromatic moiety of both inhibitors occupies the specificity pocket of the enzyme, binding to the bottom of the pocket and provoking remarkable induced-fit adaptations |
| 1.1.1.21 | in complex with NADPH, to 2.4 A resolution. Space group P412121 or P43212 |
