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==NMR SOLUTION STRUCTURE OF CO(II)-BLEOMYCIN A2==
<StructureSection load='1dey' size='340' side='right'caption='[[1dey]]' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1DEY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1DEY FirstGlance]. <br>
</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=1dey FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1dey OCA], [https://pdbe.org/1dey PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1dey RCSB], [https://www.ebi.ac.uk/pdbsum/1dey PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1dey ProSAT]</span></td></tr>
</table>
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== Publication Abstract from PubMed ==
Previous studies on the coordination chemistry of Co-bleomycin have suggested the secondary amine in beta-aminoalanine, the N5 and N1 nitrogens in the pyrimidine and imidazole rings, respectively, and the amide nitrogen in beta-hydroxyhistidine as equatorial ligands to the cobalt ion. The primary amine in beta-aminoalanine and the carbamoyl group of the mannose have been proposed alternatively as possible axial ligands. The first coordination sphere of Co(II) in Co(II)BLM has been investigated in the present study through the use of NMR and molecular dynamics calculations. The data collected from the NMR experiments are in agreement with the equatorial ligands previously proposed, and also support the participation of the primary amine as an axial ligand. The paramagnetic shifts of the gulose and mannose protons could suggest the latter as a second axial ligand. This possibility was investigated by way of molecular dynamics, with distance restraints derived from the relaxation times measured through NMR. The molecular dynamics results indicate that the most favorable structure is six-coordinate, with the primary amine and either the carbamoyl oxygen or a solvent molecule occupying the axial sites. The analysis of the structures previously derived for HOO-Co(III)-bleomycin and HOO-Co(III)-pepleomycin led us to propose the six-coordinate structure with only endogenous ligands, as the one held in solution by the Co(II) derivative of bleomycin.

Coordination chemistry of co(II)-bleomycin: its investigation through NMR and molecular dynamics.,Lehmann TE, Serrano ML, Que L Jr Biochemistry. 2000 Apr 11;39(14):3886-98. PMID:10747776<ref>PMID:10747776</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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== References ==
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</StructureSection>
[[Category: Large Structures]]
[[Category: Lehmann TE]]
[[Category: Que Jr L]]
[[Category: Serrano ML]]