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3otj

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==A Crystal Structure of Trypsin Complexed with BPTI (Bovine Pancreatic Trypsin Inhibitor) by X-ray/Neutron Joint Refinement==
==A Crystal Structure of Trypsin Complexed with BPTI (Bovine Pancreatic Trypsin Inhibitor) by X-ray/Neutron Joint Refinement==
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<StructureSection load='3otj' size='340' side='right' caption='[[3otj]], [[Resolution|resolution]] 2.15&Aring;' scene=''>
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<StructureSection load='3otj' size='340' side='right'caption='[[3otj]], [[Resolution|resolution]] 2.15&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3otj]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Bovin Bovin]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OTJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3OTJ FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3otj]] is a 2 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=3OTJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3OTJ FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=DOD:DEUTERATED+WATER'>DOD</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">Hybrid , Neutron Diffraction , X-ray diffraction, [[Resolution|Resolution]] 2.15&#8491;</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] </span></td></tr>
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<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=DOD:DEUTERATED+WATER'>DOD</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<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=3otj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3otj OCA], [http://pdbe.org/3otj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3otj RCSB], [http://www.ebi.ac.uk/pdbsum/3otj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3otj ProSAT]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3otj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3otj OCA], [https://pdbe.org/3otj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3otj RCSB], [https://www.ebi.ac.uk/pdbsum/3otj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3otj ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/BPT1_BOVIN BPT1_BOVIN]] Inhibits trypsin, kallikrein, chymotrypsin, and plasmin.
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[https://www.uniprot.org/uniprot/TRY1_BOVIN TRY1_BOVIN]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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In this work, the crystal structure of the beta-trypsin-bovine pancreatic trypsin inhibitor (BPTI) complex was refined and the D and H atoms in the complex were identified using data from both 1.6 A resolution X-ray diffraction and 2.15 A resolution neutron diffraction. After crystallization in an H(2)O solution, the sample crystal was soaked in a D(2)O solution for about two weeks. The protonation states of the catalytic triad (Asp102, His57 and Ser195) were observed. These results confirmed that the nucleophilic reactivity of the hydroxyl group of Ser195 was increased by forming a hydrogen bond with His57. According to structural analysis, the trypsin-BPTI interfaces located at the scissile peptide and the active sites were inaccessible to solvent water, and the amide H atoms of P2' Arg17/I, Gly216/E and Gly193/E at the binding interface were protected from H/D exchange. In contrast, both the amide H atom of P1' Ala16/I of the scissile peptide bond P1-P1' and the H atom between His57 N(2) and Ser195 O(gamma) were replaced by D atoms. The hydrogen-bond networks at the S1 pocket were also confirmed and discussed from the viewpoint of substrate recognition. Moreover, the first neutron crystallographic structure of the Michaelis complex state of trypsin-BPTI is presented.
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X-ray and neutron protein crystallographic analysis of the trypsin-BPTI complex.,Kawamura K, Yamada T, Kurihara K, Tamada T, Kuroki R, Tanaka I, Takahashi H, Niimura N Acta Crystallogr D Biol Crystallogr. 2011 Feb;67(Pt 2):140-8. Epub 2011, Jan 15. PMID:21245536<ref>PMID:21245536</ref>
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==See Also==
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*[[BPTI 3D structures|BPTI 3D structures]]
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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*[[Trypsin 3D structures|Trypsin 3D structures]]
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</div>
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<div class="pdbe-citations 3otj" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Bovin]]
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[[Category: Bos taurus]]
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[[Category: Trypsin]]
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[[Category: Large Structures]]
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[[Category: Kawamura, K]]
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[[Category: Kawamura K]]
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[[Category: Kurihara, K]]
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[[Category: Kurihara K]]
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[[Category: Kuroki, R]]
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[[Category: Kuroki R]]
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[[Category: Niimura, N]]
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[[Category: Niimura N]]
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[[Category: Takahashi, H]]
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[[Category: Takahashi H]]
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[[Category: Tamada, T]]
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[[Category: Tamada T]]
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[[Category: Tanaka, I]]
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[[Category: Tanaka I]]
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[[Category: Yamada, T]]
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[[Category: Yamada T]]
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[[Category: Complex]]
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[[Category: Hydrolase]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Inhibitor]]
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Current revision

A Crystal Structure of Trypsin Complexed with BPTI (Bovine Pancreatic Trypsin Inhibitor) by X-ray/Neutron Joint Refinement

PDB ID 3otj

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