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2q1j

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[[Image:2q1j.jpg|left|200px]]<br /><applet load="2q1j" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2q1j.jpg|left|200px]]
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caption="2q1j, resolution 1.90&Aring;" />
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'''The discovery of glycine and related amino acid-based factor xa inhibitors'''<br />
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{{Structure
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|PDB= 2q1j |SIZE=350|CAPTION= <scene name='initialview01'>2q1j</scene>, resolution 1.90&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene> and <scene name='pdbligand=FXI:1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide'>FXI</scene>
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|ACTIVITY= [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]
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|GENE=
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}}
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'''The discovery of glycine and related amino acid-based factor xa inhibitors'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2Q1J is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=CA:'>CA</scene> and <scene name='pdbligand=FXI:'>FXI</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Q1J OCA].
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2Q1J is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Q1J OCA].
==Reference==
==Reference==
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The discovery of glycine and related amino acid-based factor Xa inhibitors., Kohrt JT, Filipski KJ, Cody WL, Bigge CF, La F, Welch K, Dahring T, Bryant JW, Leonard D, Bolton G, Narasimhan L, Zhang E, Peterson JT, Haarer S, Sahasrabudhe V, Janiczek N, Desiraju S, Hena M, Fiakpui C, Saraswat N, Sharma R, Sun S, Maiti SN, Leadley R, Edmunds JJ, Bioorg Med Chem. 2006 Jul 1;14(13):4379-92. Epub 2006 Mar 10. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16529937 16529937]
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The discovery of glycine and related amino acid-based factor Xa inhibitors., Kohrt JT, Filipski KJ, Cody WL, Bigge CF, La F, Welch K, Dahring T, Bryant JW, Leonard D, Bolton G, Narasimhan L, Zhang E, Peterson JT, Haarer S, Sahasrabudhe V, Janiczek N, Desiraju S, Hena M, Fiakpui C, Saraswat N, Sharma R, Sun S, Maiti SN, Leadley R, Edmunds JJ, Bioorg Med Chem. 2006 Jul 1;14(13):4379-92. Epub 2006 Mar 10. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16529937 16529937]
[[Category: Coagulation factor Xa]]
[[Category: Coagulation factor Xa]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: blood coagulation]]
[[Category: blood coagulation]]
[[Category: calcium]]
[[Category: calcium]]
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[[Category: cleavage on pair of basic residues]]
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[[Category: cleavage on pair of basic residue]]
[[Category: coagulation fxa]]
[[Category: coagulation fxa]]
[[Category: egf-like domain]]
[[Category: egf-like domain]]
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[[Category: zymogen]]
[[Category: zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:35:05 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:20:32 2008''

Revision as of 16:20, 20 March 2008

Image:2q1j.jpg


PDB ID 2q1j

Drag the structure with the mouse to rotate
, resolution 1.90Å
Ligands: and
Activity: Coagulation factor Xa, with EC number 3.4.21.6
Coordinates: save as pdb, mmCIF, xml



The discovery of glycine and related amino acid-based factor xa inhibitors


Contents

Overview

Herein, we report on the identification of three potent glycine and related amino acid-based series of FXa inhibitors containing a neutral P1 chlorophenyl pharmacophore. A X-ray crystal structure has shown that constrained glycine derivatives with optimized N-substitution can greatly increase hydrophobic interactions in the FXa active site. Also, the substitution of a pyridone ring for a phenylsulfone ring in the P4 sidechain resulted in an inhibitor with enhanced oral bioavailability.

Disease

Known disease associated with this structure: Factor X deficiency OMIM:[227600]

About this Structure

2Q1J is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

The discovery of glycine and related amino acid-based factor Xa inhibitors., Kohrt JT, Filipski KJ, Cody WL, Bigge CF, La F, Welch K, Dahring T, Bryant JW, Leonard D, Bolton G, Narasimhan L, Zhang E, Peterson JT, Haarer S, Sahasrabudhe V, Janiczek N, Desiraju S, Hena M, Fiakpui C, Saraswat N, Sharma R, Sun S, Maiti SN, Leadley R, Edmunds JJ, Bioorg Med Chem. 2006 Jul 1;14(13):4379-92. Epub 2006 Mar 10. PMID:16529937

Page seeded by OCA on Thu Mar 20 18:20:32 2008

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