2j4i
From Proteopedia
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|PDB= 2j4i |SIZE=350|CAPTION= <scene name='initialview01'>2j4i</scene>, resolution 1.8Å | |PDB= 2j4i |SIZE=350|CAPTION= <scene name='initialview01'>2j4i</scene>, resolution 1.8Å | ||
|SITE= <scene name='pdbsite=AC1:Ca+Binding+Site+For+Chain+A'>AC1</scene> | |SITE= <scene name='pdbsite=AC1:Ca+Binding+Site+For+Chain+A'>AC1</scene> | ||
| - | |LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene> | + | |LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=GSJ:1-PYRROLIDINEACETAMIDE,+3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-,+(ALPHAS,3S)-'>GSJ</scene> |
| - | |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] | + | |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= | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY= | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2j4i FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2j4i OCA], [http://www.ebi.ac.uk/pdbsum/2j4i PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2j4i RCSB]</span> | ||
}} | }} | ||
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==Overview== | ==Overview== | ||
Structure-based drug design was exploited in the synthesis of 3-(6-chloronaphth-2-ylsulfonyl)aminopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating an alanylamide P4 group with acyclic tertiary amide termini. Optimized hydrophobic contacts of one amide substituent in P4 were complemented by hydrophobicity-modulating features in the second, producing potent fXa inhibitors including examples with excellent anticoagulant properties. | Structure-based drug design was exploited in the synthesis of 3-(6-chloronaphth-2-ylsulfonyl)aminopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating an alanylamide P4 group with acyclic tertiary amide termini. Optimized hydrophobic contacts of one amide substituent in P4 were complemented by hydrophobicity-modulating features in the second, producing potent fXa inhibitors including examples with excellent anticoagulant properties. | ||
| - | |||
| - | ==Disease== | ||
| - | 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: Young, R J.]] | [[Category: Young, R J.]] | ||
[[Category: Zhou, P.]] | [[Category: Zhou, P.]] | ||
| - | [[Category: CA]] | ||
| - | [[Category: GSJ]] | ||
[[Category: blood coagulation]] | [[Category: blood coagulation]] | ||
[[Category: calcium]] | [[Category: calcium]] | ||
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[[Category: zymogen]] | [[Category: zymogen]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:52:51 2008'' |
Revision as of 00:52, 31 March 2008
| |||||||
| , resolution 1.8Å | |||||||
|---|---|---|---|---|---|---|---|
| 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
Structure-based drug design was exploited in the synthesis of 3-(6-chloronaphth-2-ylsulfonyl)aminopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating an alanylamide P4 group with acyclic tertiary amide termini. Optimized hydrophobic contacts of one amide substituent in P4 were complemented by hydrophobicity-modulating features in the second, producing potent fXa inhibitors including examples with excellent anticoagulant properties.
About this Structure
2J4I is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Structure- and property-based design of factor Xa inhibitors: pyrrolidin-2-ones with acyclic alanyl amides as P4 motifs., Young RJ, Campbell M, Borthwick AD, Brown D, Burns-Kurtis CL, Chan C, Convery MA, Crowe MC, Dayal S, Diallo H, Kelly HA, King NP, Kleanthous S, Mason AM, Mordaunt JE, Patel C, Pateman AJ, Senger S, Shah GP, Smith PW, Watson NS, Weston HE, Zhou P, Bioorg Med Chem Lett. 2006 Dec 1;16(23):5953-7. Epub 2006 Sep 18. PMID:16982190
Page seeded by OCA on Mon Mar 31 03:52:51 2008
Categories: Coagulation factor Xa | Homo sapiens | Protein complex | Borthwick, A D. | Brown, D. | Campbell, M. | Chan, C. | Convery, M A. | Crowe, M C. | Dayal, S. | Diallo, H. | Kelly, H A. | King, N Paul. | Kleanthous, S. | Kurtis, C L. | Mason, A M. | Mordaunt, J E. | Patel, C. | Pateman, A J. | Senger, S. | Shah, G P. | Smith, P W. | Watson, N S. | Weston, H E. | Young, R J. | Zhou, P. | Blood coagulation | Calcium | Complex | Egf-like domain | Gamma-carboxyglutamic acid | Glycoprotein | Hydrolase | Hydroxylation | Polymorphism | Protease | Serine protease | Zymogen
