9kk5 | pdb_00009kk5

Crystal Structure of Bovine Pancreatic Trypsin in Complex with Pyridoxal

spinqualitylabelsall models 9kk5, resolution 2.00Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9kk5 is a 1 chain structure with sequence from Bos taurus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2Å Ligands: CA, CL, PXL, SO4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function TRY1_BOVIN 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 > 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 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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