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==Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide==
==Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide==
<StructureSection load='4knm' size='340' side='right' caption='[[4knm]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
<StructureSection load='4knm' size='340' side='right'caption='[[4knm]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4knm]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KNM OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KNM FirstGlance]. <br>
<table><tr><td colspan='2'>[[4knm]] is a 2 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=4KNM OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4KNM FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=E1E:2-CHLORO-4-{[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]ACETYL}BENZENESULFONAMIDE'>E1E</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=E1E:2-CHLORO-4-{[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]ACETYL}BENZENESULFONAMIDE'>E1E</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4kni|4kni]], [[4knj|4knj]], [[4knn|4knn]], [[4kp5|4kp5]], [[4kp8|4kp8]]</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=4knm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4knm OCA], [https://pdbe.org/4knm PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4knm RCSB], [https://www.ebi.ac.uk/pdbsum/4knm PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4knm ProSAT]</span></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CA13 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4knm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4knm OCA], [http://pdbe.org/4knm PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4knm RCSB], [http://www.ebi.ac.uk/pdbsum/4knm PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4knm ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[[http://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_HUMAN]] Reversible hydration of carbon dioxide.  
[https://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_HUMAN] Reversible hydration of carbon dioxide.
<div style="background-color:#fffaf0;">
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
== Publication Abstract from PubMed ==
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==See Also==
==See Also==
*[[Carbonic anhydrase|Carbonic anhydrase]]
*[[Carbonic anhydrase 3D structures|Carbonic anhydrase 3D structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Carbonate dehydratase]]
[[Category: Homo sapiens]]
[[Category: Human]]
[[Category: Large Structures]]
[[Category: Grazulis, S]]
[[Category: Grazulis S]]
[[Category: Manakova, E]]
[[Category: Manakova E]]
[[Category: Smirnov, A]]
[[Category: Smirnov A]]
[[Category: Benzenesulfonamide]]
[[Category: Carbonic anhydrase]]
[[Category: Drug design]]
[[Category: Lyase-lyase inhibitor complex]]
[[Category: Metal-binding]]

Revision as of 12:02, 7 December 2022

Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Structural highlights

4knm is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:, ,
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

CAH13_HUMAN Reversible hydration of carbon dioxide.

Publication Abstract from PubMed

Two groups of benzenesulfonamide derivatives, bearing pyrimidine moieties, were designed and synthesized as inhibitors of carbonic anhydrases (CA). Their binding affinities to six recombinant human CA isoforms I, II, VI, VII, XII, and XIII were determined by the thermal shift assay (TSA). The binding of several inhibitors was measured by isothermal titration calorimetry (ITC). Direct demonstration of compound inhibition was achieved by determining the inhibition constant by stopped-flow CO2 hydration assay. The most potent compounds demonstrated selectivity towards isoform I and affinities of 0.5nM. The crystal structures of selected compounds in complex with CA II, XII, and XIII were determined to atomic resolution. Compounds described here were compared with previously published pyrimidinebenzenesulfonamides.(1) Systematic structure-activity analysis of 40 compound interactions with six isoforms yields clues for the design of compounds with greater affinities and selectivities towards target CA isoforms.

Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII.,Capkauskaite E, Zubriene A, Smirnov A, Torresan J, Kisonaite M, Kazokaite J, Gylyte J, Michailoviene V, Jogaite V, Manakova E, Grazulis S, Tumkevicius S, Matulis D Bioorg Med Chem. 2013 Nov 15;21(22):6937-47. doi: 10.1016/j.bmc.2013.09.029. Epub, 2013 Sep 20. PMID:24103428[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

See Also

References

  1. ↑ Capkauskaite E, Zubriene A, Smirnov A, Torresan J, Kisonaite M, Kazokaite J, Gylyte J, Michailoviene V, Jogaite V, Manakova E, Grazulis S, Tumkevicius S, Matulis D. Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII. Bioorg Med Chem. 2013 Nov 15;21(22):6937-47. doi: 10.1016/j.bmc.2013.09.029. Epub, 2013 Sep 20. PMID:24103428 doi:http://dx.doi.org/10.1016/j.bmc.2013.09.029

4knm, resolution 1.90Å

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