8aa6: Difference between revisions

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== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[8aa6]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8AA6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AA6 FirstGlance]. <br>
<table><tr><td colspan='2'>[[8aa6]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8AA6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AA6 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=LD3:meta-carboran-propylsulfonamid'>LD3</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.15&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=LD3:meta-carboran-propylsulfonamid'>LD3</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8aa6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8aa6 OCA], [https://pdbe.org/8aa6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8aa6 RCSB], [https://www.ebi.ac.uk/pdbsum/8aa6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8aa6 ProSAT]</span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8aa6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8aa6 OCA], [https://pdbe.org/8aa6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8aa6 RCSB], [https://www.ebi.ac.uk/pdbsum/8aa6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8aa6 ProSAT]</span></td></tr>
</table>
</table>
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== Function ==
== Function ==
[https://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN] Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.<ref>PMID:10550681</ref> <ref>PMID:11831900</ref>  
[https://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN] Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.<ref>PMID:10550681</ref> <ref>PMID:11831900</ref>  
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Among non-covalent interactions, B-Hcdots, three dots, centeredpi and C-Hcdots, three dots, centeredpi hydrogen bonding is rather weak and less studied. Nevertheless, since both can affect the energetics of protein-ligand binding, their understanding is an important prerequisite for reliable predictions of affinities. Through a combination of high-resolution X-ray crystallography and quantum-chemical calculations on carbonic anhydrase II/carborane-based inhibitor systems, this paper provides the first example of B-Hcdots, three dots, centeredpi hydrogen bonding in a protein-ligand complex. It shows that the B-Hcdots, three dots, centeredpi interaction is stabilized by dispersion, followed by electrostatics. Furthermore, it demonstrates that the similar C-Hcdots, three dots, centeredpi interaction is twice as strong, with a slightly smaller contribution of dispersion and a slightly higher contribution of electrostatics. Such a detailed insight will facilitate the rational design of future protein ligands, controlling these types of non-covalent interactions.
B-Hcdots, three dots, centeredpi and C-Hcdots, three dots, centeredpi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.,Fanfrlik J, Brynda J, Kugler M, Lepsik M, Pospisilova K, Holub J, Hnyk D, Nekvinda J, Gruner B, Rezacova P Phys Chem Chem Phys. 2023 Jan 18;25(3):1728-1733. doi: 10.1039/d2cp04673c. PMID:36594655<ref>PMID:36594655</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 8aa6" style="background-color:#fffaf0;"></div>
== References ==
== References ==
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<references/>
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