2j2u
From Proteopedia
| Line 5: | Line 5: | ||
|SITE= <scene name='pdbsite=AC1:Gsq+Binding+Site+For+Chain+A'>AC1</scene> | |SITE= <scene name='pdbsite=AC1:Gsq+Binding+Site+For+Chain+A'>AC1</scene> | ||
|LIGAND= <scene name='pdbligand=GSQ:5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULFONAMIDE'>GSQ</scene> | |LIGAND= <scene name='pdbligand=GSQ:5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULFONAMIDE'>GSQ</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=2j2u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2j2u OCA], [http://www.ebi.ac.uk/pdbsum/2j2u PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2j2u RCSB]</span> | ||
}} | }} | ||
| Line 14: | Line 17: | ||
==Overview== | ==Overview== | ||
Torsional scans of sulfonamide S-C bonds in small model systems of a series of arylsulfonamide factor Xa inhibitors were performed in order to investigate if conformational effects can help to rationalise the observed SAR. Computational results were in good agreement with the experimental data indicating that the sulfonamide conformation plays an important role in determining the activity in this particular series of factor Xa inhibitors. | Torsional scans of sulfonamide S-C bonds in small model systems of a series of arylsulfonamide factor Xa inhibitors were performed in order to investigate if conformational effects can help to rationalise the observed SAR. Computational results were in good agreement with the experimental data indicating that the sulfonamide conformation plays an important role in determining the activity in this particular series of factor Xa inhibitors. | ||
| - | |||
| - | ==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== | ||
| Line 30: | Line 30: | ||
[[Category: Senger, S.]] | [[Category: Senger, S.]] | ||
[[Category: Watson, N S.]] | [[Category: Watson, N S.]] | ||
| - | [[Category: GSQ]] | ||
[[Category: blood coagulation]] | [[Category: blood coagulation]] | ||
[[Category: calcium]] | [[Category: calcium]] | ||
| Line 45: | Line 44: | ||
[[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 03:52:11 2008'' |
Revision as of 00:52, 31 March 2008
| |||||||
| , resolution 1.90Å | |||||||
|---|---|---|---|---|---|---|---|
| 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
Torsional scans of sulfonamide S-C bonds in small model systems of a series of arylsulfonamide factor Xa inhibitors were performed in order to investigate if conformational effects can help to rationalise the observed SAR. Computational results were in good agreement with the experimental data indicating that the sulfonamide conformation plays an important role in determining the activity in this particular series of factor Xa inhibitors.
About this Structure
2J2U is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Arylsulfonamides: a study of the relationship between activity and conformational preferences for a series of factor Xa inhibitors., Senger S, Convery MA, Chan C, Watson NS, Bioorg Med Chem Lett. 2006 Nov 15;16(22):5731-5. Epub 2006 Sep 18. PMID:16982192
Page seeded by OCA on Mon Mar 31 03:52:11 2008
Categories: Coagulation factor Xa | Homo sapiens | Protein complex | Chan, C. | Convery, M A. | Senger, S. | Watson, N S. | Blood coagulation | Calcium | Complex | Egf-like domain | Gamma- carboxyglutamic acid | Gamma-carboxyglutamic acid | Glycoprotein | Hydrolase | Hydroxylation | Polymorphism | Protease | Serine protease | Zymogen
