OCA at 08:28, 19 December 2018

2018-12-19T08:28:50Z

←Older revision		Revision as of 08:28, 19 December 2018
Line 1:		Line 1:
-	'''Unreleased structure'''

-	The ~~entry~~ 6h36 is ~~ON HOLD until Paper~~ Publication	+	==The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide.==
		+	<StructureSection load='6h36' size='340' side='right' caption='[[6h36]], [[Resolution\|resolution]] 1.85Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6h36]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6H36 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6H36 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FKE:4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide'>FKE</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[6h2z\|6h2z]], [[6h33\|6h33]], [[6h34\|6h34]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </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=6h36 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6h36 OCA], [http://pdbe.org/6h36 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6h36 RCSB], [http://www.ebi.ac.uk/pdbsum/6h36 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6h36 ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/CAH7_HUMAN CAH7_HUMAN]] Reversible hydration of carbon dioxide.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Guided by the crystal structure of 4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide 3 in complex with hCA II (PDB code 4Z0Q), a novel series of cycloalkylamino-1-carbonylbenzenesulfonamides was designed and synthesized. Thus, we replaced the quinoline ring with an azepine/piperidine/piperazine nucleus and introduced further modifications on cycloalkylamine nucleus by means the installation of hydrophobic/hydrophilic functionalities able to establish additional contacts in the middle area of the enzyme cavity. Among the synthesized compounds, the derivatives 7a, 7b, 8b exhibited a remarkable inhibition for hCA II and the brain-expressed hCA VII in subnanomolar range. The binding of these molecules to the target enzymes was characterized by means of a crystallographic analysis, providing a clear snapshot of the most important interactions established by this class of inhibitors into the hCA II and hCA VII catalytic site. Notably, our results showed that the benzylpiperazine tail of compound 8b is oriented both in hCA II and in hCA VII toward a poorly explored region of the active site. These features should be further investigated for the design of new isoform selective CA inhibitors.

-	~~Authors:~~ Buemi~~, M.R.~~, Di Fiore, A., De Luca, L., ~~Ferro, S.~~, Mancuso, F., Monti~~, S.M.~~, Buonanno, M~~., Angeli, A.~~, Russo, E., De Sarro, G~~., Supuran, C.T.~~, De Simone, G., Gitto, R.	+	Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.,Buemi MR, Di Fiore A, De Luca L, Angeli A, Mancuso F, Ferro S, Monti SM, Buonanno M, Russo E, De Sarro G, De Simone G, Supuran CT, Gitto R Eur J Med Chem. 2018 Dec 1;163:443-452. doi: 10.1016/j.ejmech.2018.11.073. PMID:30530195<ref>PMID:30530195</ref>

-	~~Description: The crystal structure~~ of ~~human carbonic anhydrase VII in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category: Unreleased Structures]]~~	+	</div>
-	~~[[Category~~: ~~Russo, E]]~~	+	<div class="pdbe-citations 6h36" style="background-color:#fffaf0;"></div>
-	~~[[Category: Di Fiore, A]]~~	+	== References ==
-	~~[[Category: Mancuso, F]]~~	+	<references/>
-	~~[[Category: De Luca, L]]~~	+	__TOC__
-	~~[[Category: Buemi, M.R]]~~	+	</StructureSection>
-	[[Category: ~~Monti, S.M~~]]	+	[[Category: Carbonate dehydratase]]
	[[Category: Angeli, A]]		[[Category: Angeli, A]]
-	[[Category: ~~De Simone~~, G]]	+	[[Category: Buemi, M R]]
	[[Category: Buonanno, M]]		[[Category: Buonanno, M]]
	[[Category: Ferro, S]]		[[Category: Ferro, S]]
-	[[Category: ~~Supuran~~, ~~C.T]]~~	+	[[Category: Fiore, A Di]]
-	~~[[Category: De Sarro, G~~]]	+
	[[Category: Gitto, R]]		[[Category: Gitto, R]]
		+	[[Category: Luca, L De]]
		+	[[Category: Mancuso, F]]
		+	[[Category: Monti, S M]]
		+	[[Category: Russo, E]]
		+	[[Category: Sarro, G De]]
		+	[[Category: Simone, G De]]
		+	[[Category: Supuran, C T]]
		+	[[Category: Lyase]]
		+	[[Category: Protein-inhibitor binding]]

OCA at 17:13, 1 August 2018

2018-08-01T17:13:05Z

←Older revision		Revision as of 17:13, 1 August 2018
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6h36 is ON HOLD	+	The entry 6h36 is ON HOLD until Paper Publication

	Authors: Buemi, M.R., Di Fiore, A., De Luca, L., Ferro, S., Mancuso, F., Monti, S.M., Buonanno, M., Angeli, A., Russo, E., De Sarro, G., Supuran, C.T., De Simone, G., Gitto, R.		Authors: Buemi, M.R., Di Fiore, A., De Luca, L., Ferro, S., Mancuso, F., Monti, S.M., Buonanno, M., Angeli, A., Russo, E., De Sarro, G., Supuran, C.T., De Simone, G., Gitto, R.

OCA: Protected "6h36" [edit=sysop:move=sysop]

2018-07-25T06:04:43Z

Protected "6h36" [edit=sysop:move=sysop]

←Older revision

Revision as of 06:04, 25 July 2018

OCA: New page: '''Unreleased structure''' The entry 6h36 is ON HOLD Authors: Buemi, M.R., Di Fiore, A., De Luca, L., Ferro, S., Mancuso, F., Monti, S.M., Buonanno, M., Angeli, A., Russo, E., De Sarro,...

2018-07-25T06:04:41Z

New page: '''Unreleased structure''' The entry 6h36 is ON HOLD Authors: Buemi, M.R., Di Fiore, A., De Luca, L., Ferro, S., Mancuso, F., Monti, S.M., Buonanno, M., Angeli, A., Russo, E., De Sarro,...

New page

'''Unreleased structure'''

The entry 6h36 is ON HOLD

Authors: Buemi, M.R., Di Fiore, A., De Luca, L., Ferro, S., Mancuso, F., Monti, S.M., Buonanno, M., Angeli, A., Russo, E., De Sarro, G., Supuran, C.T., De Simone, G., Gitto, R.

Description: The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide.
[[Category: Unreleased Structures]]
[[Category: Russo, E]]
[[Category: Di Fiore, A]]
[[Category: Mancuso, F]]
[[Category: De Luca, L]]
[[Category: Buemi, M.R]]
[[Category: Monti, S.M]]
[[Category: Angeli, A]]
[[Category: De Simone, G]]
[[Category: Buonanno, M]]
[[Category: Ferro, S]]
[[Category: Supuran, C.T]]
[[Category: De Sarro, G]]
[[Category: Gitto, R]]

6h36 - Revision history

OCA at 08:28, 19 December 2018

OCA at 17:13, 1 August 2018

OCA: Protected "6h36" [edit=sysop:move=sysop]

OCA: New page: '''Unreleased structure''' The entry 6h36 is ON HOLD Authors: Buemi, M.R., Di Fiore, A., De Luca, L., Ferro, S., Mancuso, F., Monti, S.M., Buonanno, M., Angeli, A., Russo, E., De Sarro,...