1dey: Difference between revisions

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[[Image:1dey.jpg|left|200px]]
{{Seed}}
[[Image:1dey.png|left|200px]]


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{{STRUCTURE_1dey|  PDB=1dey  |  SCENE=  }}  
{{STRUCTURE_1dey|  PDB=1dey  |  SCENE=  }}  


'''NMR SOLUTION STRUCTURE OF CO(II)-BLEOMYCIN A2'''
===NMR SOLUTION STRUCTURE OF CO(II)-BLEOMYCIN A2===




==Overview==
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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.
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{{ABSTRACT_PUBMED_10747776}}


==About this Structure==
==About this Structure==
Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1DEY OCA].  
Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1DEY OCA].  


==Reference==
==Reference==
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[[Category: Serrano, M L.]]
[[Category: Serrano, M L.]]
[[Category: Antibiotic]]
[[Category: Antibiotic]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May  2 13:46:31 2008''
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jun 30 22:55:55 2008''

Revision as of 19:56, 30 June 2008

File:1dey.png

Template:STRUCTURE 1dey

NMR SOLUTION STRUCTURE OF CO(II)-BLEOMYCIN A2

Template:ABSTRACT PUBMED 10747776

About this Structure

Full experimental information is available from OCA.

Reference

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

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