2cji

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[[Image:2cji.gif|left|200px]]<br /><applet load="2cji" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2cji.gif|left|200px]]
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caption="2cji, resolution 2.10&Aring;" />
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'''CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX'''<br />
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{{Structure
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|PDB= 2cji |SIZE=350|CAPTION= <scene name='initialview01'>2cji</scene>, resolution 2.10&Aring;
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|SITE= <scene name='pdbsite=AC1:Gsk+Binding+Site+For+Chain+A'>AC1</scene>
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene> and <scene name='pdbligand=GSK:6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE'>GSK</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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'''CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2CJI is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=CA:'>CA</scene> and <scene name='pdbligand=GSK:'>GSK</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] Known structural/functional Site: <scene name='pdbsite=AC1:Gsk+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2CJI OCA].
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2CJI is a [[Single protein]] structure of sequence 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=2CJI OCA].
==Reference==
==Reference==
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Design and synthesis of orally active pyrrolidin-2-one-based factor Xa inhibitors., Watson NS, Brown D, Campbell M, Chan C, Chaudry L, Convery MA, Fenwick R, Hamblin JN, Haslam C, Kelly HA, King NP, Kurtis CL, Leach AR, Manchee GR, Mason AM, Mitchell C, Patel C, Patel VK, Senger S, Shah GP, Weston HE, Whitworth C, Young RJ, Bioorg Med Chem Lett. 2006 Jul 15;16(14):3784-8. Epub 2006 May 11. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16697194 16697194]
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Design and synthesis of orally active pyrrolidin-2-one-based factor Xa inhibitors., Watson NS, Brown D, Campbell M, Chan C, Chaudry L, Convery MA, Fenwick R, Hamblin JN, Haslam C, Kelly HA, King NP, Kurtis CL, Leach AR, Manchee GR, Mason AM, Mitchell C, Patel C, Patel VK, Senger S, Shah GP, Weston HE, Whitworth C, Young RJ, Bioorg Med Chem Lett. 2006 Jul 15;16(14):3784-8. Epub 2006 May 11. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16697194 16697194]
[[Category: Coagulation factor Xa]]
[[Category: Coagulation factor Xa]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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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 16:49:17 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:16:13 2008''

Revision as of 14:16, 20 March 2008

Image:2cji.gif


PDB ID 2cji

Drag the structure with the mouse to rotate
, resolution 2.10Å
Sites:
Ligands: and
Activity: Coagulation factor Xa, with EC number 3.4.21.6
Coordinates: save as pdb, mmCIF, xml



CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX


Contents

Overview

A series of novel, non-basic 3-(6-chloronaphth-2-ylsulfonyl)aminopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating an alanylamide P4 group, was designed and synthesised. Within this series, the N-2-(morpholin-4-yl)-2-oxoethyl derivative 24 was shown to be a potent, selective fXa inhibitor with good anticoagulant activity. Moreover, 24 possessed highly encouraging rat and dog pharmacokinetic profiles with excellent oral bioavailabilities in both species.

Disease

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

About this Structure

2CJI is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Design and synthesis of orally active pyrrolidin-2-one-based factor Xa inhibitors., Watson NS, Brown D, Campbell M, Chan C, Chaudry L, Convery MA, Fenwick R, Hamblin JN, Haslam C, Kelly HA, King NP, Kurtis CL, Leach AR, Manchee GR, Mason AM, Mitchell C, Patel C, Patel VK, Senger S, Shah GP, Weston HE, Whitworth C, Young RJ, Bioorg Med Chem Lett. 2006 Jul 15;16(14):3784-8. Epub 2006 May 11. PMID:16697194

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