4wlb: Difference between revisions

Revision as of 07:13, 7 April 2023

Crystal structure of RORc in complex with a partial inverse agonist compound

Structural highlights

4wlb is a 4 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:	3QQ, TLA
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

RORG_HUMAN Possible nuclear receptor for hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis and the development of several secondary lymphoid tissues, including lymph nodes. Involved in lineage specification of uncommitted CD4(+) T-helper cells into Th17 cells. Regulate the expression of several components of the circadian clock.

Publication Abstract from PubMed

The identification of a new series of RORc inverse agonists is described. Comprehensive structure-activity relationship studies of this reversed sulfonamide series identified potent RORc inverse agonists in biochemical and cellular assays which were also selective against a panel of nuclear receptors. Our work has contributed a compound that may serve as a useful in vitro tool to delineate the complex biological pathways involved in signalling through RORc. An X-ray co-crystal structure of an analogue with RORc has also provided useful insights into the binding interactions of the new series.

A reversed sulfonamide series of selective RORc inverse agonists.,van Niel MB, Fauber BP, Cartwright M, Gaines S, Killen JC, Rene O, Ward SI, de Leon Boenig G, Deng Y, Eidenschenk C, Everett C, Gancia E, Ganguli A, Gobbi A, Hawkins J, Johnson AR, Kiefer JR, La H, Lockey P, Norman M, Ouyang W, Qin A, Wakes N, Waszkowycz B, Wong H Bioorg Med Chem Lett. 2014 Dec 15;24(24):5769-76. doi:, 10.1016/j.bmcl.2014.10.037. Epub 2014 Oct 25. PMID:25453817^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ van Niel MB, Fauber BP, Cartwright M, Gaines S, Killen JC, Rene O, Ward SI, de Leon Boenig G, Deng Y, Eidenschenk C, Everett C, Gancia E, Ganguli A, Gobbi A, Hawkins J, Johnson AR, Kiefer JR, La H, Lockey P, Norman M, Ouyang W, Qin A, Wakes N, Waszkowycz B, Wong H. A reversed sulfonamide series of selective RORc inverse agonists. Bioorg Med Chem Lett. 2014 Dec 15;24(24):5769-76. doi:, 10.1016/j.bmcl.2014.10.037. Epub 2014 Oct 25. PMID:25453817 doi:https://dx.doi.org/10.1016/j.bmcl.2014.10.037

Proteopedia Page Contributors and Editors (what is this?)

OCA

[1] van Niel MB, Fauber BP, Cartwright M, Gaines S, Killen JC, Rene O, Ward SI, de Leon Boenig G, Deng Y, Eidenschenk C, Everett C, Gancia E, Ganguli A, Gobbi A, Hawkins J, Johnson AR, Kiefer JR, La H, Lockey P, Norman M, Ouyang W, Qin A, Wakes N, Waszkowycz B, Wong H. A reversed sulfonamide series of selective RORc inverse agonists. Bioorg Med Chem Lett. 2014 Dec 15;24(24):5769-76. doi:, 10.1016/j.bmcl.2014.10.037. Epub 2014 Oct 25. PMID:25453817 doi:https://dx.doi.org/10.1016/j.bmcl.2014.10.037

[1]

@@ Line 1: / Line 1: @@
 ==Crystal structure of RORc in complex with a partial inverse agonist compound==
-<StructureSection load='4wlb' size='340' side='right' caption='[[4wlb]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
+<StructureSection load='4wlb' size='340' side='right'caption='[[4wlb]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[4wlb]] is a 4 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=4WLB OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WLB FirstGlance]. <br>
+<table><tr><td colspan='2'>[[4wlb]] is a 4 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=4WLB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WLB FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3QQ:N-(4-FLUOROBENZYL)-N-(2-METHYLPROPYL)-6-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIDINE-3-SULFONAMIDE'>3QQ</scene>, <scene name='pdbligand=TLA:L(+)-TARTARIC+ACID'>TLA</scene></td></tr>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3QQ:N-(4-FLUOROBENZYL)-N-(2-METHYLPROPYL)-6-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIDINE-3-SULFONAMIDE'>3QQ</scene>, <scene name='pdbligand=TLA:L(+)-TARTARIC+ACID'>TLA</scene></td></tr>
-<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">RORC, NR1F3, RORG, RZRG ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=4wlb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wlb OCA], [https://pdbe.org/4wlb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wlb RCSB], [https://www.ebi.ac.uk/pdbsum/4wlb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wlb 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=4wlb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wlb OCA], [http://pdbe.org/4wlb PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4wlb RCSB], [http://www.ebi.ac.uk/pdbsum/4wlb PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4wlb ProSAT]</span></td></tr>
 </table>
 == Function ==
-[[http://www.uniprot.org/uniprot/RORG_HUMAN RORG_HUMAN]] Possible nuclear receptor for hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis and the development of several secondary lymphoid tissues, including lymph nodes. Involved in lineage specification of uncommitted CD4(+) T-helper cells into Th17 cells. Regulate the expression of several components of the circadian clock.
+[https://www.uniprot.org/uniprot/RORG_HUMAN RORG_HUMAN] Possible nuclear receptor for hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis and the development of several secondary lymphoid tissues, including lymph nodes. Involved in lineage specification of uncommitted CD4(+) T-helper cells into Th17 cells. Regulate the expression of several components of the circadian clock.
 <div style="background-color:#fffaf0;">
 == Publication Abstract from PubMed ==
@@ Line 23: / Line 22: @@
 __TOC__
 </StructureSection>
-[[Category: Human]]
+[[Category: Homo sapiens]]
-[[Category: Boenig, G]]
+[[Category: Large Structures]]
-[[Category: Hymowitz, S G]]
+[[Category: Boenig G]]
-[[Category: Kiefer, J R]]
+[[Category: Hymowitz SG]]
-[[Category: Nuclear receptor ligand binding domain]]
+[[Category: Kiefer JR]]
-[[Category: Transcription]]

4wlb: Difference between revisions

Revision as of 07:13, 7 April 2023

Crystal structure of RORc in complex with a partial inverse agonist compound

Structural highlights

Function

Publication Abstract from PubMed

References

Contents

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