1cu7: Difference between revisions

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{{Theoretical_model}}
{{Theoretical_model}}
{{Seed}}
[[Image:1cu7.png|left|200px]]


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==BOVINE TRYPSIN COMPLEXED WITH 2-[3-AMINO(IMINOMETHYL) PHENOXY]-6-[3-(AMINOMETHYL)PHENOXY]-3,5-DIFLUORO-4- METHYLPYRIDINE (ZK-806299), BINDING MODEL FROM DOUBLE REDOR NMR AND MD SIMULATIONS==
The line below this paragraph, containing "STRUCTURE_1cu7", creates the "Structure Box" on the page.
<StructureSection load='1cu7' size='340' side='right'caption='[[1cu7]]' scene=''>
You may change the PDB parameter (which sets the PDB file loaded into the applet)  
== Structural highlights ==
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
<table><tr><td colspan='2'>For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1CU7 FirstGlance]. <br>
or leave the SCENE parameter empty for the default display.
</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=1cu7 FirstGlance], [https://www.ebi.ac.uk/pdbsum/1cu7 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1cu7 ProSAT]</span></td></tr>
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</table>
{{STRUCTURE_1cu7|  PDB=1cu7  |  SCENE=  }}
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Double rotational-echo double resonance (double REDOR) has been used to investigate the bound conformations of (13)C,(15)N,(19)F-labeled factor Xa inhibitors to bovine trypsin. Carbon-fluorine dipolar couplings were measured by (13)C{(19)F} REDOR with natural-abundance background interferences removed by (13)C{(15)N} REDOR. The conformations of the bound inhibitors were characterized by molecular dynamics (MD) simulations of binding restrained by double REDOR-determined intramolecular C-F distances. A symmetrical bisamidine inhibitor and an asymmetrical monoamidine-monoamine inhibitor of the same general shape had distinctly different conformations in the bound state. According to the MD models, these differences arise from specific interactions of the amidine and amine groups with the active-site residues of trypsin and nearby water molecules.


===BOVINE TRYPSIN COMPLEXED WITH 2-[3-AMINO(IMINOMETHYL) PHENOXY]-6-[3-(AMINOMETHYL)PHENOXY]-3,5-DIFLUORO-4- METHYLPYRIDINE (ZK-806299), BINDING MODEL FROM DOUBLE REDOR NMR AND MD SIMULATIONS===
Conformations of trypsin-bound amidine inhibitors of blood coagulant factor Xa by double REDOR NMR and MD simulations.,McDowell LM, McCarrick MA, Studelska DR, Guilford WJ, Arnaiz D, Dallas JL, Light DR, Whitlow M, Schaefer J J Med Chem. 1999 Sep 23;42(19):3910-8. PMID:10508439<ref>PMID:10508439</ref>


 
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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The line below this paragraph, {{ABSTRACT_PUBMED_10508439}}, adds the Publication Abstract to the page
<div class="pdbe-citations 1cu7" style="background-color:#fffaf0;"></div>
(as it appears on PubMed at http://www.pubmed.gov), where 10508439 is the PubMed ID number.
== References ==
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<references/>
{{ABSTRACT_PUBMED_10508439}}
__TOC__
 
</StructureSection>
==About this Structure==
[[Category: Theoretical Model]]
Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1CU7 OCA].
[[Category: Large Structures]]
 
==Reference==
<ref group="xtra">PMID:10508439</ref><references group="xtra"/>
[[Category: Mccarrick, M A]]
[[Category: Mccarrick, M A]]
[[Category: Mcdowell, L M]]
[[Category: Mcdowell, L M]]
[[Category: Schaefer, J]]
[[Category: Schaefer, J]]
[[Category: Studelska, D R]]
[[Category: Studelska, D R]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Apr  8 08:38:44 2010''
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