View source for 9kk4


==Crystal Structure of Bovine Pancreatic Trypsin in Complex with Pyridoxine==
<StructureSection load='9kk4' size='340' side='right'caption='[[9kk4]], [[Resolution|resolution]] 2.35&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[9kk4]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9KK4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9KK4 FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.35&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=UEG:4,5-BIS(HYDROXYMETHYL)-2-METHYL-PYRIDIN-3-OL'>UEG</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=9kk4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9kk4 OCA], [https://pdbe.org/9kk4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9kk4 RCSB], [https://www.ebi.ac.uk/pdbsum/9kk4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9kk4 ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/TRY1_BOVIN TRY1_BOVIN] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Trypsin is a representative member of serine protease family of peptidases. Its premature activation leads to develop several ailments, such as pancreatitis and colorectal cancer. The available therapies are few in numbers and possessed several side effects. Therefore, searching of new trypsin inhibitors has a great importance in drug discovery. In the current study, we have discovered the inhibitory potential of vitamin B(6) and its commercially available analogues; pyridoxine (1), pyridoxal (2), pyridoxamine (3) and pyridoxal phosphate (4), against trypsin through in vitro and crystallographic approaches. Compound 1 (pyridoxine) and 2 (pyridoxal) showed significant inhibitory potential against trypsin with the IC(50) of 234.99 +/- 1.41 and 235.98 +/- 1.41 muM, respectively and they did not show any significant difference in their IC(50) values (p &gt; 0.05). The mechanistic studies reveal that both molecules showed noncompetitive mode of inhibition against trypsin enzyme. The crystallographic studies reveal the binding of compounds 1 and 2 within the S1 pocket of enzyme in two different conformations. Both conformations were stabilized with hydrogen bonding. They mostly showed interactions with Ser195, a key residue of the active site.

The in vitro and crystallographic studies reveal the inhibitory potential of vitamin B(6) analogues against a serine protease trypsin.,Akbar Z, Shah N, Mirza S, Rasheed S, Ahmad MS Int J Biol Macromol. 2025 Mar 24;308(Pt 1):142433. doi: , 10.1016/j.ijbiomac.2025.142433. PMID:40132700<ref>PMID:40132700</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 9kk4" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Bos taurus]]
[[Category: Large Structures]]
[[Category: Ahmad MS]]
[[Category: Akbar Z]]