3ikg

From Proteopedia

(Difference between revisions)
Jump to: navigation, search
Current revision (07:52, 6 September 2023) (edit) (undo)
 
(8 intermediate revisions not shown.)
Line 1: Line 1:
-
{{Seed}}
 
-
[[Image:3ikg.jpg|left|200px]]
 
-
<!--
+
==Structure-Based Design of Novel PIN1 Inhibitors (I)==
-
The line below this paragraph, containing "STRUCTURE_3ikg", creates the "Structure Box" on the page.
+
<StructureSection load='3ikg' size='340' side='right'caption='[[3ikg]], [[Resolution|resolution]] 1.86&Aring;' scene=''>
-
You may change the PDB parameter (which sets the PDB file loaded into the applet)
+
== Structural highlights ==
-
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
+
<table><tr><td colspan='2'>[[3ikg]] 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=3IKG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3IKG FirstGlance]. <br>
-
or leave the SCENE parameter empty for the default display.
+
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.86&#8491;</td></tr>
-
-->
+
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=J8Z:(2R)-2-[(1-BENZOTHIOPHEN-2-YLCARBONYL)AMINO]-3-(3-METHYLPHENYL)PROPYL+PHOSPHATE'>J8Z</scene></td></tr>
-
{{STRUCTURE_3ikg| PDB=3ikg | SCENE= }}
+
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3ikg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ikg OCA], [https://pdbe.org/3ikg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ikg RCSB], [https://www.ebi.ac.uk/pdbsum/3ikg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ikg ProSAT]</span></td></tr>
 +
</table>
 +
== Function ==
 +
[https://www.uniprot.org/uniprot/PIN1_HUMAN PIN1_HUMAN] Essential PPIase that regulates mitosis presumably by interacting with NIMA and attenuating its mitosis-promoting activity. Displays a preference for an acidic residue N-terminal to the isomerized proline bond. Catalyzes pSer/Thr-Pro cis/trans isomerizations. Down-regulates kinase activity of BTK. Can transactivate multiple oncogenes and induce centrosome amplification, chromosome instability and cell transformation. Required for the efficient dephosphorylation and recycling of RAF1 after mitogen activation.<ref>PMID:15664191</ref> <ref>PMID:16644721</ref> <ref>PMID:21497122</ref>
 +
== Evolutionary Conservation ==
 +
[[Image:Consurf_key_small.gif|200px|right]]
 +
Check<jmol>
 +
<jmolCheckbox>
 +
<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/ik/3ikg_consurf.spt"</scriptWhenChecked>
 +
<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
 +
<text>to colour the structure by Evolutionary Conservation</text>
 +
</jmolCheckbox>
 +
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3ikg ConSurf].
 +
<div style="clear:both"></div>
 +
<div style="background-color:#fffaf0;">
 +
== Publication Abstract from PubMed ==
 +
Pin1 is a member of the cis-trans peptidyl-prolyl isomerase family with potential anti-cancer therapeutic value. Here we report structure-based de novo design and optimization of novel Pin1 inhibitors. Without a viable lead from internal screenings, we designed a series of novel Pin1 inhibitors by interrogating and exploring a protein crystal structure of Pin1. The ligand efficiency of the initial concept molecule was optimized with integrated SBDD and parallel chemistry approaches, resulting in a more attractive lead series.
-
===Structure-Based Design of Novel PIN1 Inhibitors (I)===
+
Structure-based design of novel human Pin1 inhibitors (I).,Guo C, Hou X, Dong L, Dagostino E, Greasley S, Ferre R, Marakovits J, Johnson MC, Matthews D, Mroczkowski B, Parge H, Vanarsdale T, Popoff I, Piraino J, Margosiak S, Thomson J, Los G, Murray BW Bioorg Med Chem Lett. 2009 Oct 1;19(19):5613-6. Epub 2009 Aug 13. PMID:19729306<ref>PMID:19729306</ref>
 +
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
 +
</div>
 +
<div class="pdbe-citations 3ikg" style="background-color:#fffaf0;"></div>
-
<!--
+
==See Also==
-
The line below this paragraph, {{ABSTRACT_PUBMED_19729306}}, adds the Publication Abstract to the page
+
*[[Peptidyl-prolyl cis-trans isomerase 3D structures|Peptidyl-prolyl cis-trans isomerase 3D structures]]
-
(as it appears on PubMed at http://www.pubmed.gov), where 19729306 is the PubMed ID number.
+
== References ==
-
-->
+
<references/>
-
{{ABSTRACT_PUBMED_19729306}}
+
__TOC__
-
 
+
</StructureSection>
-
==About this Structure==
+
-
3IKG is a 2 chains structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3IKG OCA].
+
-
 
+
-
==Reference==
+
-
<ref group="xtra">PMID:19729306</ref><references group="xtra"/>
+
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
-
[[Category: Peptidylprolyl isomerase]]
+
[[Category: Large Structures]]
-
[[Category: Ferre, R A.]]
+
[[Category: Ferre RA]]
-
[[Category: Greasley, Samantha]]
+
[[Category: Greasley S]]
-
[[Category: Matthews, Dave]]
+
[[Category: Matthews D]]
-
[[Category: Parge, H.]]
+
[[Category: Parge H]]
-
[[Category: Cell cycle]]
+
-
[[Category: Isomerase]]
+
-
[[Category: Nucleus]]
+
-
[[Category: Peptidyl-prolyl cis-trans isomerase]]
+
-
[[Category: Phosphoprotein]]
+
-
[[Category: Ppiase]]
+
-
[[Category: Rotamase]]
+
-
[[Category: Sbdd]]
+
-
[[Category: Small molecule]]
+
-
 
+
-
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Sep 23 08:44:20 2009''
+

Current revision

Structure-Based Design of Novel PIN1 Inhibitors (I)

PDB ID 3ikg

Drag the structure with the mouse to rotate

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/3ikg"
Personal tools