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One can think of molecular docking as a problem of “lock-and-key”, in which one wants to find the correct relative orientation of the “key” which will open up the “lock” (where on the surface of the lock is the key hole, which direction to turn the key after it is inserted, etc.). Here, the protein can be thought of as the “lock ...
A key question is therefore whether and how enzymes can change their enzymatic activities alongside. It is generally accepted that many new enzyme activities have evolved through gene duplication and mutation of the duplicate copies although evolution can also happen without duplication.
Molecular imprinting is a technique to create template-shaped cavities in polymer matrices with predetermined selectivity and high affinity. [1] This technique is based on the system used by enzymes for substrate recognition, which is called the "lock and key" model.
Antigen and antibody interact through a high affinity binding much like lock and key. [10] A dynamic equilibrium exists for the binding. For example, the reaction is a reversible one, and can be expressed as: [11] [] + [] []
In molecular biology, complementarity describes a relationship between two structures each following the lock-and-key principle.
The induced fit model is a development of the lock-and-key model and assumes that an active site is flexible and changes shape until the substrate is completely bound. This model is similar to a person wearing a glove: the glove changes shape to fit the hand. The enzyme initially has a conformation that attracts its substrate.
Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein–protein complexes are the most commonly attempted targets of such modelling, followed by protein–nucleic acid complexes.
A study by Leslie B. Vosshall and Andreas Keller, published in Nature Neuroscience in 2004, tested several key predictions of the competing vibration theory and found no experimental support for it. [13] [14] The data were described by Vosshall as "consistent with the shape theory", although she added that "they don't prove the shape theory". [15]