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2q1j

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(New page: 200px<br /> <applet load="2q1j" size="450" color="white" frame="true" align="right" spinBox="true" caption="2q1j, resolution 1.90&Aring;" /> '''The discovery of gl...)
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'''The discovery of glycine and related amino acid-based factor xa inhibitors'''<br />
'''The discovery of glycine and related amino acid-based factor xa inhibitors'''<br />
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==Overview==
==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.
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.
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==Disease==
 
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Known disease associated with this structure: Factor X deficiency OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=227600 227600]]
 
==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 CA and FXI 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://ispc.weizmann.ac.il/oca-bin/ocashort?id=2Q1J OCA].
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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].
==Reference==
==Reference==
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[[Category: zymogen]]
[[Category: zymogen]]
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Mon Nov 12 23:28:51 2007''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Jan 23 14:13:01 2008''

Revision as of 12:13, 23 January 2008

Image:2q1j.jpg

2q1j, resolution 1.90Å

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

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.

About this Structure

2Q1J is a Protein complex structure of sequences from Homo sapiens with and as ligands. Active as Coagulation factor Xa, with EC number 3.4.21.6 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

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