Journal:Acta Cryst F:S2053230X23006817

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Surprisingly, a <scene name='99/992444/Superpos/1'>superposition of the two Colchicalin structures</scene> revealed a largely occluded binding pocket in the unliganded protein. As result of a <scene name='99/992444/Loop3/1'>lid-like movement</scene> (<jmol><jmolButton>
Surprisingly, a <scene name='99/992444/Superpos/1'>superposition of the two Colchicalin structures</scene> revealed a largely occluded binding pocket in the unliganded protein. As result of a <scene name='99/992444/Loop3/1'>lid-like movement</scene> (<jmol><jmolButton>
<script>if (_animating); anim pause;set echo bottom left; color echo white; font echo 20 sansserif;echo Animation Paused; else; anim resume; set echo off;endif;</script>
<script>if (_animating); anim pause;set echo bottom left; color echo white; font echo 20 sansserif;echo Animation Paused; else; anim resume; set echo off;endif;</script>
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<text>Stop Animation</text>
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<text>Please click here to stop animation before continuation</text>
</jmolButton></jmol>
</jmolButton></jmol>
) in particular of the <scene name='99/992444/Binding/1'>variable loop #3 the side chain of Ile97</scene> at its tip occupies part of the binding site and, thus, would interfere with ligand binding. Conversely, in order to liberate the necessary space for colchicine, a dramatic shift of loop #3 by 11 Å, in combination with a side chain flip of Phe71 on the neighboring loop #2 is required. Consequently, one has to assume that the open conformation of Colchicalin must already exist, even though at a low proportion, in the absence of the ligand to enable its binding, which is then followed by a shift in the equilibrium between the closed and open protein states. Hence, the mechanism of conformational selection appears to adequately describe the mode of ligand binding for this Anticalin. Accordingly, the Colchicalin-colchicine pair provides another example for the analogy between (engineered) lipocalins and antibodies with regard to the mechanism of ligand/antigen recognition.
) in particular of the <scene name='99/992444/Binding/1'>variable loop #3 the side chain of Ile97</scene> at its tip occupies part of the binding site and, thus, would interfere with ligand binding. Conversely, in order to liberate the necessary space for colchicine, a dramatic shift of loop #3 by 11 Å, in combination with a side chain flip of Phe71 on the neighboring loop #2 is required. Consequently, one has to assume that the open conformation of Colchicalin must already exist, even though at a low proportion, in the absence of the ligand to enable its binding, which is then followed by a shift in the equilibrium between the closed and open protein states. Hence, the mechanism of conformational selection appears to adequately describe the mode of ligand binding for this Anticalin. Accordingly, the Colchicalin-colchicine pair provides another example for the analogy between (engineered) lipocalins and antibodies with regard to the mechanism of ligand/antigen recognition.

Revision as of 15:03, 3 September 2023

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