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1ygj

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[[Image:1ygj.gif|left|200px]]<br /><applet load="1ygj" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="1ygj, resolution 2.7&Aring;" />
 
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'''Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives'''<br />
 
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==Overview==
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==Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives==
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Pyridoxal kinase (PDXK) catalyzes the phosphorylation of pyridoxal, pyridoxamine, and pyridoxine in the presence of ATP and Zn2+. This constitutes an essential step in the synthesis of pyridoxal 5'-phosphate (PLP), the active form of vitamin B6, a cofactor for over 140 enzymes. (R)-Roscovitine (CYC202, Seliciclib) is a relatively selective inhibitor of cyclin-dependent kinases (CDKs), currently evaluated for the treatment of cancers, neurodegenerative disorders, renal diseases, and several viral infections. Affinity chromatography investigations have shown that (R)-roscovitine also interacts with PDXK. To understand this interaction, we determined the crystal structure of PDXK in complex with (R)-roscovitine, N6-methyl-(R)-roscovitine, and O6-(R)-roscovitine, the two latter derivatives being designed to bind to PDXK but not to CDKs. Structural analysis revealed that these three roscovitines bind similarly in the pyridoxal-binding site of PDXK rather than in the anticipated ATP-binding site. The pyridoxal pocket has thus an unexpected ability to accommodate molecules different from and larger than pyridoxal. This work provides detailed structural information on the interactions between PDXK and roscovitine and analogs. It could also aid in the design of roscovitine derivatives displaying strict selectivity for either PDXK or CDKs.
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<StructureSection load='1ygj' size='340' side='right'caption='[[1ygj]], [[Resolution|resolution]] 2.70&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1ygj]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Ovis_aries Ovis aries]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1YGJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1YGJ FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.7&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=RMC:(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL'>RMC</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1ygj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1ygj OCA], [https://pdbe.org/1ygj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1ygj RCSB], [https://www.ebi.ac.uk/pdbsum/1ygj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1ygj ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/PDXK_SHEEP PDXK_SHEEP] Required for synthesis of pyridoxal-5-phosphate from vitamin B6.
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/yg/1ygj_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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=1ygj ConSurf].
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<div style="clear:both"></div>
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==About this Structure==
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==See Also==
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1YGJ is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Ovis_aries Ovis aries] with <scene name='pdbligand=RMC:'>RMC</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Pyridoxal_kinase Pyridoxal kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.35 2.7.1.35] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1YGJ OCA].
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*[[Pyridoxal kinase|Pyridoxal kinase]]
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__TOC__
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==Reference==
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</StructureSection>
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Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives., Tang L, Li MH, Cao P, Wang F, Chang WR, Bach S, Reinhardt J, Ferandin Y, Galons H, Wan Y, Gray N, Meijer L, Jiang T, Liang DC, J Biol Chem. 2005 Sep 2;280(35):31220-9. Epub 2005 Jun 28. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15985434 15985434]
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[[Category: Large Structures]]
[[Category: Ovis aries]]
[[Category: Ovis aries]]
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[[Category: Pyridoxal kinase]]
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[[Category: Bach S]]
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[[Category: Single protein]]
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[[Category: Cao P]]
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[[Category: Bach, S.]]
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[[Category: Chang W-R]]
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[[Category: Cao, P.]]
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[[Category: Ferandin Y]]
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[[Category: Chang, W R.]]
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[[Category: Galons H]]
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[[Category: Ferandin, Y.]]
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[[Category: Gray N]]
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[[Category: Galons, H.]]
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[[Category: Jiang T]]
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[[Category: Gray, N.]]
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[[Category: Koken M]]
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[[Category: Jiang, T.]]
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[[Category: Li M-H]]
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[[Category: Koken, M.]]
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[[Category: Liang D-C]]
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[[Category: Li, M H.]]
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[[Category: Meijer L]]
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[[Category: Liang, D C.]]
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[[Category: Reinhardt J]]
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[[Category: Meijer, L.]]
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[[Category: Tang L]]
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[[Category: Reinhardt, J.]]
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[[Category: Wan Y]]
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[[Category: Tang, L.]]
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[[Category: Wang F]]
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[[Category: Wan, Y.]]
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[[Category: Wang, F.]]
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[[Category: RMC]]
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[[Category: alpha-beta structure]]
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[[Category: n6-methyl-(r)-roscovitine complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 16:05:05 2008''
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Current revision

Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives

PDB ID 1ygj

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