7xud - Revision history

OCA at 18:01, 29 November 2023

OCA — Wed, 29 Nov 2023 18:01:00 GMT

←Older revision		Revision as of 18:01, 29 November 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[7xud]] 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=7XUD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7XUD FirstGlance]. <br>		<table><tr><td colspan='2'>[[7xud]] 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=7XUD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7XUD FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=I6Z:~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide'>I6Z</scene>, <scene name='pdbligand=SFG:SINEFUNGIN'>SFG</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</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]] 1.45Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=I6Z:~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide'>I6Z</scene>, <scene name='pdbligand=SFG:SINEFUNGIN'>SFG</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=7xud FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7xud OCA], [https://pdbe.org/7xud PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7xud RCSB], [https://www.ebi.ac.uk/pdbsum/7xud PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7xud 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=7xud FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7xud OCA], [https://pdbe.org/7xud PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7xud RCSB], [https://www.ebi.ac.uk/pdbsum/7xud PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7xud ProSAT]</span></td></tr>
	</table>		</table>

OCA at 06:44, 29 March 2023

OCA — Wed, 29 Mar 2023 06:44:06 GMT

←Older revision		Revision as of 06:44, 29 March 2023
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7xud is ~~ON HOLD until Paper~~ Publication	+	==Structure of G9a in complex with compound 26a==
		+	<StructureSection load='7xud' size='340' side='right'caption='[[7xud]], [[Resolution\|resolution]] 1.45Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[7xud]] 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=7XUD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7XUD FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=I6Z:~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide'>I6Z</scene>, <scene name='pdbligand=SFG:SINEFUNGIN'>SFG</scene>, <scene name='pdbligand=TRS:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>TRS</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=7xud FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7xud OCA], [https://pdbe.org/7xud PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7xud RCSB], [https://www.ebi.ac.uk/pdbsum/7xud PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7xud ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Identification of structurally novel inhibitors of lysine methyltransferase G9a has been a subject of intense research in cancer epigenetics. Starting with the high-throughput screening (HTS) hit rac-10a obtained from the chemical library of the University of Tokyo Drug Discovery Initiative, the structure-activity relationship of the unique substrate-competitive inhibitors was established with the help of X-ray crystallography and fragment molecular orbital (FMO) calculations for the ligand-protein interaction. Further optimization of the in vitro characteristics and drug metabolism and pharmacokinetics (DMPK) properties led to the identification of 26j (RK-701), which is a structurally distinct potent inhibitor of G9a/GLP (IC(50) = 27/53 nM). Compound 26j exhibited remarkable selectivity against other related methyltransferases, dose-dependent attenuation of cellular H3K9me2 levels, and tumor growth inhibition in MOLT-4 cells in vitro. Moreover, compound 26j showed inhibition of tumor initiation and growth in a carcinogen-induced hepatocellular carcinoma (HCC) in vivo mouse model without overt acute toxicity.

-	~~Authors: Niwa, H~~., ~~Shirai~~, F., Sato, S., ~~Nishigaya~~, Y., ~~Umehara~~, T.	+	Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.,Nishigaya Y, Takase S, Sumiya T, Kikuzato K, Sato T, Niwa H, Sato S, Nakata A, Sonoda T, Hashimoto N, Namie R, Honma T, Umehara T, Shirouzu M, Koyama H, Yoshida M, Ito A, Shirai F J Med Chem. 2023 Mar 23;66(6):4059-4085. doi: 10.1021/acs.jmedchem.2c02059. Epub , 2023 Mar 7. PMID:36882960<ref>PMID:36882960</ref>

-	~~Description: A structure~~ of ~~an enzyme in complex with compound 3513~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
-	[[Category: ~~Nishigaya, Y~~]]	+	<div class="pdbe-citations 7xud" style="background-color:#fffaf0;"></div>
-	[[Category: ~~Shirai, F~~]]	+	== References ==
-	[[Category: Niwa, H]]	+	<references/>
-	[[Category: Sato, S]]	+	__TOC__
-	[[Category: Umehara, T]]	+	</StructureSection>
		+	[[Category: Homo sapiens]]
		+	[[Category: Large Structures]]
		+	[[Category: Nishigaya Y]]
		+	[[Category: Niwa H]]
		+	[[Category: Sato S]]
		+	[[Category: Shirai F]]
		+	[[Category: Umehara T]]

OCA at 06:06, 29 June 2022

OCA — Wed, 29 Jun 2022 06:06:55 GMT

←Older revision		Revision as of 06:06, 29 June 2022
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7xud is ON HOLD	+	The entry 7xud is ON HOLD until Paper Publication

	Authors: Niwa, H., Shirai, F., Sato, S., Nishigaya, Y., Umehara, T.		Authors: Niwa, H., Shirai, F., Sato, S., Nishigaya, Y., Umehara, T.

OCA: Protected "7xud" [edit=sysop:move=sysop]

OCA — Wed, 25 May 2022 06:48:57 GMT

Protected "7xud" [edit=sysop:move=sysop]

←Older revision

Revision as of 06:48, 25 May 2022

OCA: New page: '''Unreleased structure''' The entry 7xud is ON HOLD Authors: Niwa, H., Shirai, F., Sato, S., Nishigaya, Y., Umehara, T. Description: A structure of an enzyme in complex with compound ...

OCA — Wed, 25 May 2022 06:48:57 GMT

New page: '''Unreleased structure''' The entry 7xud is ON HOLD Authors: Niwa, H., Shirai, F., Sato, S., Nishigaya, Y., Umehara, T. Description: A structure of an enzyme in complex with compound ...

New page

'''Unreleased structure'''

The entry 7xud is ON HOLD

Authors: Niwa, H., Shirai, F., Sato, S., Nishigaya, Y., Umehara, T.

Description: A structure of an enzyme in complex with compound 3513
[[Category: Unreleased Structures]]
[[Category: Nishigaya, Y]]
[[Category: Shirai, F]]
[[Category: Niwa, H]]
[[Category: Sato, S]]
[[Category: Umehara, T]]