4a7i: Difference between revisions
From Proteopedia
Jump to navigationJump to search
New page: '''Unreleased structure''' The entry 4a7i is ON HOLD until Paper Publication Authors: Nazare, M., Matter, H., Will, D.W., Wagner, M., Urmann, M., Czech, J., Schreuder, H., Bauer, A., Ri... |
No edit summary |
||
| (10 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
==Factor Xa in complex with a potent 2-amino-ethane sulfonamide inhibitor== | |||
<StructureSection load='4a7i' size='340' side='right'caption='[[4a7i]], [[Resolution|resolution]] 2.40Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[4a7i]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4A7I OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4A7I FirstGlance]. <br> | |||
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.4Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A7I:5-CHLORO-THIOPHENE-2-CARBOXYLIC+ACID+[2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE'>A7I</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4a7i FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4a7i OCA], [https://pdbe.org/4a7i PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4a7i RCSB], [https://www.ebi.ac.uk/pdbsum/4a7i PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4a7i ProSAT]</span></td></tr> | |||
</table> | |||
== Disease == | |||
[https://www.uniprot.org/uniprot/FA10_HUMAN FA10_HUMAN] Defects in F10 are the cause of factor X deficiency (FA10D) [MIM:[https://omim.org/entry/227600 227600]. A hemorrhagic disease with variable presentation. Affected individuals can manifest prolonged nasal and mucosal hemorrhage, menorrhagia, hematuria, and occasionally hemarthrosis. Some patients do not have clinical bleeding diathesis.<ref>PMID:2790181</ref> <ref>PMID:1973167</ref> <ref>PMID:1985698</ref> <ref>PMID:7669671</ref> <ref>PMID:8529633</ref> <ref>PMID:7860069</ref> <ref>PMID:8845463</ref> <ref>PMID:8910490</ref> <ref>PMID:10468877</ref> <ref>PMID:10746568</ref> <ref>PMID:10739379</ref> <ref>PMID:11248282</ref> <ref>PMID:11728527</ref> <ref>PMID:12945883</ref> <ref>PMID:15650540</ref> <ref>PMID:17393015</ref> <ref>PMID:19135706</ref> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/FA10_HUMAN FA10_HUMAN] Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting. | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
More than just the sum of its parts: The superadditivity effect of fragment linking on DeltaG was quantified by deconstructing two fXa inhibitors with congeneric fragments, but different linkers. By connecting both fragments with a single bond, a high linker contribution DeltaG(link) of -14.0 kJ mol(-1) results, which corresponds to an improvement in affinity by around 2.5 orders of magnitude relative to the sum of fragment DeltaG values. | |||
Fragment deconstruction of small, potent factor xa inhibitors: exploring the superadditivity energetics of fragment linking in protein-ligand complexes.,Nazare M, Matter H, Will DW, Wagner M, Urmann M, Czech J, Schreuder H, Bauer A, Ritter K, Wehner V Angew Chem Int Ed Engl. 2012 Jan 23;51(4):905-11. doi:, 10.1002/anie.201107091. Epub 2011 Dec 21. PMID:22190348<ref>PMID:22190348</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 4a7i" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Factor Xa|Factor Xa]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Homo sapiens]] | |||
[[Category: Large Structures]] | |||
[[Category: Bauer A]] | |||
[[Category: Czech J]] | |||
[[Category: Matter H]] | |||
[[Category: Nazare M]] | |||
[[Category: Ritter K]] | |||
[[Category: Schreuder H]] | |||
[[Category: Urmann M]] | |||
[[Category: Wagner M]] | |||
[[Category: Wehner V]] | |||
[[Category: Will DW]] | |||
