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PDBsum entry 3f7b
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Contents |
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* Residue conservation analysis
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PDB id:
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Lyase
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Title:
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Crystal structure of soluble domain of ca4 in complex with small molecule.
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Structure:
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Carbonic anhydrase 4. Chain: a, b. Fragment: soluble domain. Synonym: carbonic anhydrase iv, ca-iv, carbonate dehydratase iv. Engineered: yes
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Source:
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Homo sapiens. Human. Organism_taxid: 9606. Gene: ca4. Expressed in: escherichia coli. Expression_system_taxid: 562
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Resolution:
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2.05Å
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R-factor:
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0.194
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R-free:
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0.252
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Authors:
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S.E.Greasley,R.A.A.Ferre,T.A.Pauly,R.Paz
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Key ref:
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W.Vernier
et al.
(2010).
Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
Bioorg Med Chem Lett,
18,
3307-3319.
PubMed id:
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Date:
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07-Nov-08
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Release date:
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22-Sep-09
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PROCHECK
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Headers
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References
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P22748
(CAH4_HUMAN) -
Carbonic anhydrase 4 from Homo sapiens
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Seq:
Struc:
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312 a.a.
257 a.a.
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Key: |
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PfamA domain |
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Secondary structure |
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CATH domain |
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Enzyme class:
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E.C.4.2.1.1
- carbonic anhydrase.
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Reaction:
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hydrogencarbonate + H+ = CO2 + H2O
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hydrogencarbonate
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H(+)
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=
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CO2
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+
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H2O
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Cofactor:
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Zn(2+)
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Molecule diagrams generated from .mol files obtained from the
KEGG ftp site
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Bioorg Med Chem Lett
18:3307-3319
(2010)
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PubMed id:
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Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
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W.Vernier,
W.Chong,
D.Rewolinski,
S.Greasley,
T.Pauly,
M.Shaw,
D.Dinh,
R.A.Ferre,
J.W.Meador,
S.Nukui,
M.Ornelas,
R.L.Paz,
E.Reyner.
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ABSTRACT
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A novel series of potent thioether benzenesulfonamide inhibitors of carbonic
anhydrases II and IV was discovered using structure-based drug design.
Synthesis, structure-activity relationship, and optimization of physicochemical
properties are described. Low nanomolar potency was achieved, and selected
compounds with improved thermodynamic solubility showed promising in vitro
inhibition of carbonic anhydrase activity in rabbit iris ciliary body homogenate.
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Links
