6txx - Revision history

OCA at 13:12, 24 January 2024

2024-01-24T13:12:04Z

←Older revision		Revision as of 13:12, 24 January 2024
Line 3:		Line 3:
	<StructureSection load='6txx' size='340' side='right'caption='[[6txx]], [[Resolution\|resolution]] 2.10Å' scene=''>		<StructureSection load='6txx' size='340' side='right'caption='[[6txx]], [[Resolution\|resolution]] 2.10Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6txx]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TXX OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6TXX FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6txx]] 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=6TXX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6TXX FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=37K:(1R)-3-(3,4-DIMETHOXYPHENYL)-1-{3-[2-(MORPHOLIN-4-YL)ETHOXY]PHENYL}PROPYL+(2S)-1-[(2S)-2-[(1S)-CYCLOHEX-2-EN-1-YL]-2-(3,4,5-TRIMETHOXYPHENYL)ACETYL]PIPERIDINE-2-CARBOXYLATE'>37K</scene~~></td></tr>~~	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.1Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">FKBP5, AIG6, FKBP51 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=37K:(1R)-3-(3,4-DIMETHOXYPHENYL)-1-{3-[2-(MORPHOLIN-4-YL)ETHOXY]PHENYL}PROPYL+(2S)-1-[(2S)-2-[(1S)-CYCLOHEX-2-EN-1-YL]-2-(3,4,5-TRIMETHOXYPHENYL)ACETYL]PIPERIDINE-2-CARBOXYLATE'>37K</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Peptidylprolyl_isomerase Peptidylprolyl isomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.2.1.8 5.2.1.8] </span></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=6txx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6txx OCA], [https://pdbe.org/6txx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6txx RCSB], [https://www.ebi.ac.uk/pdbsum/6txx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6txx ProSAT]</span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=6txx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6txx OCA], [~~http~~://pdbe.org/6txx PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6txx RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6txx PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6txx ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/FKBP5_HUMAN FKBP5_HUMAN]] Interacts with functionally mature heterooligomeric progesterone receptor complexes along with HSP90 and TEBP.	+	[https://www.uniprot.org/uniprot/FKBP5_HUMAN FKBP5_HUMAN] Interacts with functionally mature heterooligomeric progesterone receptor complexes along with HSP90 and TEBP.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 20:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 6txx" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6txx" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[FKBP 3D structures\|FKBP 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	~~[[Category: Peptidylprolyl isomerase]]~~	+	[[Category: Draxler SW]]
-	[[Category: Draxler~~, S W~~]]	+	[[Category: Fiegen D]]
-	[[Category: Fiegen, D]]	+
-	~~[[Category: Isomerase]]~~	+
-	~~[[Category: Ppiase~~]]	+

OCA at 10:42, 17 June 2020

2020-06-17T10:42:02Z

←Older revision		Revision as of 10:42, 17 June 2020
Line 1:		Line 1:

	==CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2==		==CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2==
-	<StructureSection load='6txx' size='340' side='right'caption='[[6txx]]' scene=''>	+	<StructureSection load='6txx' size='340' side='right'caption='[[6txx]], [[Resolution\|resolution]] 2.10Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TXX OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TXX FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6txx]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TXX OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TXX FirstGlance]. <br>
-	</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6txx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6txx OCA], [http://pdbe.org/6txx PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6txx RCSB], [http://www.ebi.ac.uk/pdbsum/6txx PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6txx ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=37K:(1R)-3-(3,4-DIMETHOXYPHENYL)-1-{3-[2-(MORPHOLIN-4-YL)ETHOXY]PHENYL}PROPYL+(2S)-1-[(2S)-2-[(1S)-CYCLOHEX-2-EN-1-YL]-2-(3,4,5-TRIMETHOXYPHENYL)ACETYL]PIPERIDINE-2-CARBOXYLATE'>37K</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">FKBP5, AIG6, FKBP51 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Peptidylprolyl_isomerase Peptidylprolyl isomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.2.1.8 5.2.1.8] </span></td></tr>
		+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6txx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6txx OCA], [http://pdbe.org/6txx PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6txx RCSB], [http://www.ebi.ac.uk/pdbsum/6txx PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6txx ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/FKBP5_HUMAN FKBP5_HUMAN]] Interacts with functionally mature heterooligomeric progesterone receptor complexes along with HSP90 and TEBP.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Fragment-based drug discovery (FBDD) deploys efficient sampling of the vast chemical space for hit identification. Libraries are screened biophysically and fragment:protein co-structures are determined by X-ray crystallography. In parallel, computational methods can derive pharmacophore models or screen virtual libraries. We screened 15 very small fragments (VSFs) (HA <= 11) computationally, using site-identification by ligand competitive saturation (SILCS), and experimentally, by X-ray crystallography, to map potential interaction sites on the FKBP51 FK1 domain. We identified three hot spots and obtained 6 X-ray co-structures, giving a hit rate of 40%. SILCS FragMaps overlapped with X-ray structures. The compounds had millimolar affinities as determined by (15)N HSQC NMR. VSFs identified the same interactions as known FK1 binder and provide new chemical starting points. We propose a hybrid screening strategy starting with SILCS, followed by a pharmacophore-derived X-ray screen and (15)N HSQC NMR based KD determination to rapidly identify hits and their binding poses.
		+
		+	A hybrid screening approach for very small fragments - X-ray and Computational Screening on FKBP51.,Draxler SW, Bauer M, Eickmeier C, Nadal S, Nar H, Rangel D, Seeliger D, Zeeb M, Fiegen D J Med Chem. 2020 May 18. doi: 10.1021/acs.jmedchem.0c00120. PMID:32420743<ref>PMID:32420743</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6txx" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Draxler SW]]	+	[[Category: Peptidylprolyl isomerase]]
-	[[Category: Fiegen D]]	+	[[Category: Draxler, S W]]
		+	[[Category: Fiegen, D]]
		+	[[Category: Isomerase]]
		+	[[Category: Ppiase]]

OCA at 06:59, 27 May 2020

2020-05-27T06:59:52Z

←Older revision		Revision as of 06:59, 27 May 2020
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6txx ~~is ON HOLD~~	+	==CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2==
-		+	<StructureSection load='6txx' size='340' side='right'caption='[[6txx]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TXX OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TXX FirstGlance]. <br>
-	~~Description~~:	+	</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6txx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6txx OCA], [http://pdbe.org/6txx PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6txx RCSB], [http://www.ebi.ac.uk/pdbsum/6txx PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6txx ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Draxler SW]]
		+	[[Category: Fiegen D]]

OCA: Protected "6txx" [edit=sysop:move=sysop]

2020-01-22T14:06:43Z

Protected "6txx" [edit=sysop:move=sysop]

←Older revision

Revision as of 14:06, 22 January 2020

OCA: New page: '''Unreleased structure''' The entry 6txx is ON HOLD Authors: Description: Category: Unreleased Structures

2020-01-22T14:06:41Z

New page: '''Unreleased structure''' The entry 6txx is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 6txx is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]