5ncq - Revision history

OCA at 12:46, 15 November 2023

OCA — Wed, 15 Nov 2023 12:46:58 GMT

←Older revision		Revision as of 12:46, 15 November 2023
Line 3:		Line 3:
	<StructureSection load='5ncq' size='340' side='right'caption='[[5ncq]], [[Resolution\|resolution]] 3.00Å' scene=''>		<StructureSection load='5ncq' size='340' side='right'caption='[[5ncq]], [[Resolution\|resolution]] 3.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ncq]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Oryctolagus_cuniculus Oryctolagus cuniculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NCQ OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5NCQ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ncq]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Oryctolagus_cuniculus Oryctolagus cuniculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NCQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5NCQ FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=128:SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O,3O-METHYLENE-ADENINE-TRIPHOSPHATE'>128</scene>, <scene name='pdbligand=8T8:(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine'>8T8</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PCW:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE'>PCW</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]] 3Å</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Calcium-transporting_ATPase Calcium-transporting ATPase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.6.3.8 3.6.3.8] </span></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=128:SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O,3O-METHYLENE-ADENINE-TRIPHOSPHATE'>128</scene>, <scene name='pdbligand=8T8:(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine'>8T8</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PCW:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE'>PCW</scene></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=5ncq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ncq OCA], [~~http~~://pdbe.org/5ncq PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5ncq RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5ncq PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5ncq ProSAT]</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=5ncq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ncq OCA], [https://pdbe.org/5ncq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ncq RCSB], [https://www.ebi.ac.uk/pdbsum/5ncq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ncq ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/AT2A1_RABIT AT2A1_RABIT]] This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction (By similarity).	+	[https://www.uniprot.org/uniprot/AT2A1_RABIT AT2A1_RABIT] This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction (By similarity).
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Calcium-transporting ATPase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Oryctolagus cuniculus]]		[[Category: Oryctolagus cuniculus]]
-	[[Category: Brown~~, W D~~]]	+	[[Category: Brown WD]]
-	[[Category: Bublitz, M]]	+	[[Category: Bublitz M]]
-	[[Category: Clausen~~, J D]]~~	+	[[Category: Clausen JD]]
-	~~[[Category: Cohrt, K O.Hanlon~~]]	+	[[Category: Fuglsang A]]
-	[[Category: Fuglsang, A]]	+	[[Category: Gordon S]]
-	[[Category: Gordon, S]]	+	[[Category: Hansen JB]]
-	[[Category: Hansen~~, J B~~]]	+	[[Category: Kjellerup L]]
-	[[Category: Kjellerup, L]]	+	[[Category: Mortensen AL]]
-	[[Category: Mortensen~~, A L~~]]	+	[[Category: O'Hanlon Cohrt K]]
-	[[Category: ~~Pallin, D~~]]	+	[[Category: Pallin D]]
-	[[Category: ~~Winther, A M.L~~]]	+	[[Category: Winther A-ML]]
-	[[Category: ~~Calcium-transporting atpase]]~~	+
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Inhibitory complex]]~~	+
-	~~[[Category: P~~-~~type atpase~~]]	+

OCA at 12:02, 26 August 2020

OCA — Wed, 26 Aug 2020 12:02:22 GMT

←Older revision		Revision as of 12:02, 26 August 2020
Line 1:		Line 1:

	==Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP==		==Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP==
-	<StructureSection load='5ncq' size='340' side='right' caption='[[5ncq]], [[Resolution\|resolution]] 3.00Å' scene=''>	+	<StructureSection load='5ncq' size='340' side='right'caption='[[5ncq]], [[Resolution\|resolution]] 3.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ncq]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Oryctolagus_cuniculus Oryctolagus cuniculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NCQ OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5NCQ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ncq]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Oryctolagus_cuniculus Oryctolagus cuniculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NCQ OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5NCQ FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=128:SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O,3O-METHYLENE-ADENINE-TRIPHOSPHATE'>128</scene>, <scene name='pdbligand=8T8:(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine'>8T8</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PCW:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE'>PCW</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=128:SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O,3O-METHYLENE-ADENINE-TRIPHOSPHATE'>128</scene>, <scene name='pdbligand=8T8:(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine'>8T8</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PCW:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE'>PCW</scene></td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Calcium-transporting_ATPase Calcium-transporting ATPase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.6.3.8 3.6.3.8] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Calcium-transporting_ATPase Calcium-transporting ATPase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.6.3.8 3.6.3.8] </span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5ncq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ncq OCA], [http://pdbe.org/5ncq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ncq RCSB], [http://www.ebi.ac.uk/pdbsum/5ncq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ncq 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=5ncq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ncq OCA], [http://pdbe.org/5ncq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ncq RCSB], [http://www.ebi.ac.uk/pdbsum/5ncq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ncq ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 19:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 5ncq" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5ncq" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[ATPase 3D structures\|ATPase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 24:		Line 27:
	</StructureSection>		</StructureSection>
	[[Category: Calcium-transporting ATPase]]		[[Category: Calcium-transporting ATPase]]
		+	[[Category: Large Structures]]
	[[Category: Oryctolagus cuniculus]]		[[Category: Oryctolagus cuniculus]]
	[[Category: Brown, W D]]		[[Category: Brown, W D]]

OCA at 08:20, 10 January 2018

OCA — Wed, 10 Jan 2018 08:20:58 GMT

←Older revision		Revision as of 08:20, 10 January 2018
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5ncq is ~~ON HOLD until Paper~~ Publication	+	==Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP==
		+	<StructureSection load='5ncq' size='340' side='right' caption='[[5ncq]], [[Resolution\|resolution]] 3.00Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5ncq]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Oryctolagus_cuniculus Oryctolagus cuniculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NCQ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5NCQ FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=128:SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O,3O-METHYLENE-ADENINE-TRIPHOSPHATE'>128</scene>, <scene name='pdbligand=8T8:(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine'>8T8</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PCW:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE'>PCW</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Calcium-transporting_ATPase Calcium-transporting ATPase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.6.3.8 3.6.3.8] </span></td></tr>
		+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ncq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ncq OCA], [http://pdbe.org/5ncq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ncq RCSB], [http://www.ebi.ac.uk/pdbsum/5ncq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ncq ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/AT2A1_RABIT AT2A1_RABIT]] This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction (By similarity).
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	We have identified a series of tetrahydrocarbazoles as novel P-type ATPase inhibitors. Using a set of rationally designed analogues, we have analyzed their structure-activity relationship using functional assays, crystallographic data and computational modeling. We found that tetrahydrocarbazoles inhibit adenosine triphosphate (ATP) hydrolysis of the fungal H+-ATPase, depolarize the fungal plasma membrane and exhibit broad-spectrum antifungal activity. Comparative inhibition studies indicate that many tetrahydrocarbazoles also inhibit the mammalian Ca2+-ATPase (SERCA) and Na+,K+-ATPase with an even higher potency than Pma1. We have located the binding site for this compound class by crystallographic structure determination of a SERCA-tetrahydrocarbazole complex to 3.0 A resolution, finding that the compound binds to a region above the ion inlet channel of the ATPase. A homology model of the Candida albicans H+-ATPase based on this crystal structure, indicates that the compounds could bind to the same pocket and identifies pocket extensions that could be exploited for selectivity enhancement. The results of this study will aid further optimization towards selective H+-ATPase inhibitors as a new class of antifungal agents.

-	~~Authors: Bublitz~~, M., Kjellerup, L., ~~O'Hanlon~~ Cohrt~~, K.~~, Gordon, S., Mortensen~~, A.L.~~, Clausen~~, J.D.~~, Pallin~~, D.~~, Hansen, ~~J.B.~~, Brown, W.D.~~, Fuglsang, A~~.~~, Winther, A~~.-M.L.	+	Tetrahydrocarbazoles are a novel class of potent P-type ATPase inhibitors with antifungal activity.,Bublitz M, Kjellerup L, Cohrt KO, Gordon S, Mortensen AL, Clausen JD, Pallin TD, Hansen JB, Fuglsang AT, Dalby-Brown W, Winther AL PLoS One. 2018 Jan 2;13(1):e0188620. doi: 10.1371/journal.pone.0188620., eCollection 2018. PMID:29293507<ref>PMID:29293507</ref>

-	~~Description~~: ~~(SR)Ca2+~~-ATPase ~~inhibitor complex~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
-	[[Category: ~~Hansen~~, ~~J.B~~]]	+	<div class="pdbe-citations 5ncq" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Calcium-transporting ATPase]]
		+	[[Category: Oryctolagus cuniculus]]
		+	[[Category: Brown, W D]]
	[[Category: Bublitz, M]]		[[Category: Bublitz, M]]
		+	[[Category: Clausen, J D]]
		+	[[Category: Cohrt, K O.Hanlon]]
	[[Category: Fuglsang, A]]		[[Category: Fuglsang, A]]
-	[[Category: Clausen, J.D]]
-	[[Category: Winther, A.-M.L]]
-	[[Category: Kjellerup, L]]
	[[Category: Gordon, S]]		[[Category: Gordon, S]]
-	[[Category: ~~Mortensen~~, A.L]]	+	[[Category: Hansen, J B]]
-	[[Category: ~~O'Hanlon Cohrt~~, K]]	+	[[Category: Kjellerup, L]]
		+	[[Category: Mortensen, A L]]
	[[Category: Pallin, D]]		[[Category: Pallin, D]]
-	[[Category: ~~Brown~~, W.D]]	+	[[Category: Winther, A M.L]]
		+	[[Category: Calcium-transporting atpase]]
		+	[[Category: Hydrolase]]
		+	[[Category: Inhibitory complex]]
		+	[[Category: P-type atpase]]

OCA at 11:47, 17 May 2017

OCA — Wed, 17 May 2017 11:47:25 GMT

←Older revision		Revision as of 11:47, 17 May 2017
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5ncq is ON HOLD	+	The entry 5ncq is ON HOLD until Paper Publication

	Authors: Bublitz, M., Kjellerup, L., O'Hanlon Cohrt, K., Gordon, S., Mortensen, A.L., Clausen, J.D., Pallin, D., Hansen, J.B., Brown, W.D., Fuglsang, A., Winther, A.-M.L.		Authors: Bublitz, M., Kjellerup, L., O'Hanlon Cohrt, K., Gordon, S., Mortensen, A.L., Clausen, J.D., Pallin, D., Hansen, J.B., Brown, W.D., Fuglsang, A., Winther, A.-M.L.

OCA: Protected "5ncq" [edit=sysop:move=sysop]

OCA — Wed, 15 Mar 2017 17:24:29 GMT

Protected "5ncq" [edit=sysop:move=sysop]

←Older revision

Revision as of 17:24, 15 March 2017

OCA: New page: '''Unreleased structure''' The entry 5ncq is ON HOLD Authors: Bublitz, M., Kjellerup, L., O'Hanlon Cohrt, K., Gordon, S., Mortensen, A.L., Clausen, J.D., Pallin, D., Hansen, J.B., Brown...

OCA — Wed, 15 Mar 2017 17:24:27 GMT

New page: '''Unreleased structure''' The entry 5ncq is ON HOLD Authors: Bublitz, M., Kjellerup, L., O'Hanlon Cohrt, K., Gordon, S., Mortensen, A.L., Clausen, J.D., Pallin, D., Hansen, J.B., Brown...

New page

'''Unreleased structure'''

The entry 5ncq is ON HOLD

Authors: Bublitz, M., Kjellerup, L., O'Hanlon Cohrt, K., Gordon, S., Mortensen, A.L., Clausen, J.D., Pallin, D., Hansen, J.B., Brown, W.D., Fuglsang, A., Winther, A.-M.L.

Description: (SR)Ca2+-ATPase inhibitor complex
[[Category: Unreleased Structures]]
[[Category: Hansen, J.B]]
[[Category: Bublitz, M]]
[[Category: Fuglsang, A]]
[[Category: Clausen, J.D]]
[[Category: Winther, A.-M.L]]
[[Category: Kjellerup, L]]
[[Category: Gordon, S]]
[[Category: Mortensen, A.L]]
[[Category: O'Hanlon Cohrt, K]]
[[Category: Pallin, D]]
[[Category: Brown, W.D]]