6auv - Revision history

OCA at 14:25, 4 October 2023

OCA — Wed, 04 Oct 2023 14:25:51 GMT

←Older revision		Revision as of 14:25, 4 October 2023
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	<StructureSection load='6auv' size='340' side='right'caption='[[6auv]], [[Resolution\|resolution]] 1.76Å' scene=''>		<StructureSection load='6auv' size='340' side='right'caption='[[6auv]], [[Resolution\|resolution]] 1.76Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6auv]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Buffalo_rat Buffalo rat~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6AUV OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6AUV FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6auv]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6AUV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6AUV FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=H4B:5,6,7,8-TETRAHYDROBIOPTERIN'>H4B</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=W79:4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine'>W79</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 1.76Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Nos1, Bnos ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Buffalo rat])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=H4B:5,6,7,8-TETRAHYDROBIOPTERIN'>H4B</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=W79:4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine'>W79</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Nitric-oxide_synthase_(NADPH_dependent) Nitric-oxide synthase (NADPH dependent)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.39 1.14.13.39] </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=6auv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6auv OCA], [https://pdbe.org/6auv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6auv RCSB], [https://www.ebi.ac.uk/pdbsum/6auv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6auv ProSAT]</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=6auv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6auv OCA], [~~http~~://pdbe.org/6auv PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6auv RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6auv PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6auv ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/NOS1_RAT NOS1_RAT]] Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum.	+	[https://www.uniprot.org/uniprot/NOS1_RAT NOS1_RAT] Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Buffalo rat]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Li, H~~]]	+	[[Category: Rattus norvegicus]]
-	[[Category: ~~Poulos, T L~~]]	+	[[Category: Li H]]
-	[[Category: ~~Nitric oxide synthase inhibitor heme enzyme]]~~	+	[[Category: Poulos TL]]
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Oxidoreductase-inhibitor complex~~]]	+

OCA at 10:06, 1 January 2020

OCA — Wed, 01 Jan 2020 10:06:24 GMT

←Older revision		Revision as of 10:06, 1 January 2020
Line 1:		Line 1:

	==Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine==		==Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine==
-	<StructureSection load='6auv' size='340' side='right' caption='[[6auv]], [[Resolution\|resolution]] 1.76Å' scene=''>	+	<StructureSection load='6auv' size='340' side='right'caption='[[6auv]], [[Resolution\|resolution]] 1.76Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[6auv]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6AUV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6AUV FirstGlance]. <br>		<table><tr><td colspan='2'>[[6auv]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6AUV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6AUV FirstGlance]. <br>
Line 22:		Line 22:

	==See Also==		==See Also==
-	*[[Nitric Oxide Synthase\|Nitric Oxide Synthase]]	+	*[[Nitric Oxide Synthase 3D structures\|Nitric Oxide Synthase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 28:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: Buffalo rat]]		[[Category: Buffalo rat]]
		+	[[Category: Large Structures]]
	[[Category: Li, H]]		[[Category: Li, H]]
	[[Category: Poulos, T L]]		[[Category: Poulos, T L]]

OCA at 07:43, 21 February 2019

OCA — Thu, 21 Feb 2019 07:43:30 GMT

←Older revision		Revision as of 07:43, 21 February 2019
Line 3:		Line 3:
	<StructureSection load='6auv' size='340' side='right' caption='[[6auv]], [[Resolution\|resolution]] 1.76Å' scene=''>		<StructureSection load='6auv' size='340' side='right' caption='[[6auv]], [[Resolution\|resolution]] 1.76Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6auv]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6AUV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6AUV FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6auv]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6AUV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6AUV FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=H4B:5,6,7,8-TETRAHYDROBIOPTERIN'>H4B</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=W79:4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine'>W79</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=H4B:5,6,7,8-TETRAHYDROBIOPTERIN'>H4B</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=W79:4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine'>W79</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Nos1, Bnos ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Buffalo rat])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Nitric-oxide_synthase_(NADPH_dependent) Nitric-oxide synthase (NADPH dependent)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.39 1.14.13.39] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Nitric-oxide_synthase_(NADPH_dependent) Nitric-oxide synthase (NADPH dependent)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.39 1.14.13.39] </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=6auv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6auv OCA], [http://pdbe.org/6auv PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6auv RCSB], [http://www.ebi.ac.uk/pdbsum/6auv PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6auv ProSAT]</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=6auv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6auv OCA], [http://pdbe.org/6auv PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6auv RCSB], [http://www.ebi.ac.uk/pdbsum/6auv PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6auv ProSAT]</span></td></tr>
Line 19:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 6auv" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6auv" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Nitric Oxide Synthase\|Nitric Oxide Synthase]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Buffalo rat]]
	[[Category: Li, H]]		[[Category: Li, H]]
	[[Category: Poulos, T L]]		[[Category: Poulos, T L]]

OCA at 05:41, 11 July 2018

OCA — Wed, 11 Jul 2018 05:41:25 GMT

←Older revision		Revision as of 05:41, 11 July 2018
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6auv is ~~ON HOLD until Paper~~ Publication	+	==Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine==
		+	<StructureSection load='6auv' size='340' side='right' caption='[[6auv]], [[Resolution\|resolution]] 1.76Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6auv]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6AUV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6AUV FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=H4B:5,6,7,8-TETRAHYDROBIOPTERIN'>H4B</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=W79:4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine'>W79</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Nitric-oxide_synthase_(NADPH_dependent) Nitric-oxide synthase (NADPH dependent)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.39 1.14.13.39] </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=6auv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6auv OCA], [http://pdbe.org/6auv PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6auv RCSB], [http://www.ebi.ac.uk/pdbsum/6auv PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6auv ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/NOS1_RAT NOS1_RAT]] Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Inhibition of neuronal nitric oxide synthase (nNOS) is a promising therapeutic approach to treat neurodegenerative diseases. Recently, we have achieved considerable progress in improving the potency and isoform selectivity of human nNOS inhibitors bearing a 2-aminopyridine scaffold. However, these inhibitors still suffered from too low cell membrane permeability to enter into CNS drug development. We report herein our studies to improve permeability of nNOS inhibitors as measured by both PAMPA-BBB and Caco-2 assays. The most permeable compound (12) in this study still preserves excellent potency with human nNOS (Ki = 30 nM) and very high selectivity over other NOS isoforms, especially human eNOS (hnNOS/heNOS = 2799, the highest hnNOS/heNOS ratio we have obtained to date). X-ray crystallographic analysis reveals that 12 adopts a similar binding mode in both rat and human nNOS, in which the 2-aminopyridine and the fluorobenzene linker form crucial hydrogen bonds with glutamate and tyrosine residues, respectively.

-	~~Authors: Li~~, H., Poulos, T.L.	+	Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.,Do HT, Wang HY, Li H, Chreifi G, Poulos TL, Silverman RB J Med Chem. 2017 Nov 22;60(22):9360-9375. doi: 10.1021/acs.jmedchem.7b01356. Epub, 2017 Nov 1. PMID:29091437<ref>PMID:29091437</ref>

-	~~Description: Structure~~ of ~~rat neuronal nitric oxide synthase heme domain in complex with 4~~-~~Methyl~~-~~6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category~~: ~~Unreleased Structures]]~~	+	</div>
-	~~[[Category: Poulos, T.L]]~~	+	<div class="pdbe-citations 6auv" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: Li, H]]		[[Category: Li, H]]
		+	[[Category: Poulos, T L]]
		+	[[Category: Nitric oxide synthase inhibitor heme enzyme]]
		+	[[Category: Oxidoreductase]]
		+	[[Category: Oxidoreductase-inhibitor complex]]

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

OCA — Wed, 27 Sep 2017 16:49:22 GMT

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

←Older revision

Revision as of 16:49, 27 September 2017

OCA: New page: '''Unreleased structure''' The entry 6auv is ON HOLD until Paper Publication Authors: Li, H., Poulos, T.L. Description: Structure of rat neuronal nitric oxide synthase heme domain in c...

OCA — Wed, 27 Sep 2017 16:49:20 GMT

New page: '''Unreleased structure''' The entry 6auv is ON HOLD until Paper Publication Authors: Li, H., Poulos, T.L. Description: Structure of rat neuronal nitric oxide synthase heme domain in c...

New page

'''Unreleased structure'''

The entry 6auv is ON HOLD until Paper Publication

Authors: Li, H., Poulos, T.L.

Description: Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine
[[Category: Unreleased Structures]]
[[Category: Poulos, T.L]]
[[Category: Li, H]]