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PDBsum entry 2hoc
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References listed in PDB file
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Key reference
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Title
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Carbonic anhydrase inhibitors: X-Ray crystallographic studies for the binding of 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide and 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole-2-Sulfonamide to human isoform ii.
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Authors
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V.Menchise,
G.De simone,
A.Di fiore,
A.Scozzafava,
C.T.Supuran.
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Ref.
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Bioorg Med Chem Lett, 2006,
16,
6204-6208.
[DOI no: ]
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PubMed id
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Abstract
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The X-ray crystal structures of 5-amino-1,3,4-thiadiazole-2-sulfonamide (the
acetazolamide precursor) and
5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide
in complex with the human isozyme II of carbonic anhydrase (CA, EC 4.2.1.1) are
reported. The thiadiazole-sulfonamide moiety of the two compounds binds in the
canonic manner to the zinc ion and interacts with Thr199, Glu106, and Thr200.
The substituted phenyl tail of the second inhibitor was positioned in the
hydrophobic part of the binding pocket, at van der Waals distance from Phe131,
Val 135, Val141, Leu198, Pro202, and Leu204. These structures may help in the
design of better inhibitors of these widespread zinc-containing enzymes.
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Secondary reference #1
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Title
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Refined structure of human carbonic anhydrase ii at 2.0 a resolution.
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Authors
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A.E.Eriksson,
T.A.Jones,
A.Liljas.
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Ref.
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Proteins, 1988,
4,
274-282.
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PubMed id
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