1nfu

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[[Image:1nfu.jpg|left|200px]]
[[Image:1nfu.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 1nfu |SIZE=350|CAPTION= <scene name='initialview01'>1nfu</scene>, resolution 2.05&Aring;
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The line below this paragraph, containing "STRUCTURE_1nfu", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RRP:3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE'>RRP</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Coagulation_factor_Xa Coagulation factor Xa], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.6 3.4.21.6] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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|DOMAIN=
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{{STRUCTURE_1nfu| PDB=1nfu | SCENE= }}
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|RELATEDENTRY=[[1ezq|1EZQ]], [[1f0r|1F0R]], [[1f0s|1F0S]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1nfu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1nfu OCA], [http://www.ebi.ac.uk/pdbsum/1nfu PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1nfu RCSB]</span>
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}}
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'''CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747'''
'''CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747'''
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[[Category: Guilloteau, J P.]]
[[Category: Guilloteau, J P.]]
[[Category: Maignan, S.]]
[[Category: Maignan, S.]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 02:28:50 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 22:29:49 2008''
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Revision as of 23:28, 2 May 2008

Image:1nfu.jpg

Template:STRUCTURE 1nfu

CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747


Overview

The structures of the noncovalent complex of human factor Xa (fXa) with four non-peptide inhibitors containing a central sulfonylpiperazinone scaffold have been determined to about 2.1 A resolution. Highly potent fXa inhibitors containing both neutral groups such as chlorobenzothiophene or chlorothiophene and basic groups such as benzamidine were shown to interact in the S1 pocket through the neutral group whereas the S4 pocket is occupied by the basic moiety. The scaffold comprising the sulfonyl keto piperazine moiety might play a pivotal role in the orientation of substituents, since there is a strong hydrogen bond between Gly219 of fXa and the carbonyl oxygen of the piperazine. This unique "reverse" binding mode is heretofore unreported in fXa and shows that electrostatic interactions in the S1 subsite are not an absolute requirement to maintain high affinity. Selectivity against other serine proteases can be readily explained in light of these structural results. It has opened up new prospects for designing fXa inhibitors with increased oral bioavailability.

About this Structure

1NFU is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Molecular structures of human factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket., Maignan S, Guilloteau JP, Choi-Sledeski YM, Becker MR, Ewing WR, Pauls HW, Spada AP, Mikol V, J Med Chem. 2003 Feb 27;46(5):685-90. PMID:12593649 Page seeded by OCA on Sat May 3 02:28:50 2008

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