Enzyme-ligand binding

Derivation of the Enzyme-Ligand Binding Isotherm Equation... 

KARMA describes the interactions for enzyme-ligand binding using QSAR equations and parameters, and the structural information of the congener data. These interactions, with illustrative examples, are shown below ... 

KarmaData contains information which the user enters, e.g., QSAR equations, congener set, as well as information about previously studied enzyme-ligand binding complexes. KarmaData contains several classes and subclasses. For example, in KarmaData, there is a class called proteins, a subclass in proteins called dehydrogenase, a particular member of dehydrogenase c led DHFR, and a specific instance of DHFR called chicken (vide ir a). Chicken DHFR contains those attributes which are specific to itself, and inherits properties from units DHFR, dehydrogenase, and proteins. 

This type of rule is empirically based on the enzyme-ligand binding such as that of carbonic anhy-drase c (CAC) and sulfonamides. (4) The following equation was found ... 

One possible interpretation of this type of rule is the enzyme ligand binding of trimethoprim with bacterial DHFR and chicken liver DHFR. (17,18)... 

Stout, T.J. et al. The additivity of substrate fragments in enzyme-ligand binding. Structure 1998, 6, 839-848. 

USA), 95, 5942 (1998). Electrostatic Steering and Ionic Tethering in Enzyme-ligand Binding Insights from Simulations. 

The forces which operate in enzyme-ligand binding may be of several types. These have been described in some detail by Andrews and Tintelnot and are outlined below. 

Figure 19.6.2. Docked conformation of n-methylfonnainide and superoxide dismutase. Solvent reacts at the interface of dimeric enzyme. Ligand binds into enzyme cavity by hydrogen bonding. [Adapted, by permission, from Durai Kalyani, Kanagaraj Jyothi, Chinnarasu Sivaprakasam, Vasanthi Nachiappan, Spectrochim. Acta, Part A Molec. Biomolec. Sped, in press, 2014.]...

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