2cji

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|PDB= 2cji |SIZE=350|CAPTION= <scene name='initialview01'>2cji</scene>, resolution 2.10&Aring;
|PDB= 2cji |SIZE=350|CAPTION= <scene name='initialview01'>2cji</scene>, resolution 2.10&Aring;
|SITE= <scene name='pdbsite=AC1:Gsk+Binding+Site+For+Chain+A'>AC1</scene>
|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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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <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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|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>
|GENE=
|GENE=
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|DOMAIN=
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2cji FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2cji OCA], [http://www.ebi.ac.uk/pdbsum/2cji PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2cji RCSB]</span>
}}
}}
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==Overview==
==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.
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.
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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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[[Category: Whitworth, C.]]
[[Category: Whitworth, C.]]
[[Category: Young, R J.]]
[[Category: Young, R J.]]
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[[Category: CA]]
 
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[[Category: GSK]]
 
[[Category: blood coagulation]]
[[Category: blood coagulation]]
[[Category: calcium]]
[[Category: calcium]]
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[[Category: zymogen]]
[[Category: zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:16:13 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 02:22:21 2008''

Revision as of 23:22, 30 March 2008

Image:2cji.gif


PDB ID 2cji

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



CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX


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.

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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