3bl0: Difference between revisions
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|PDB= 3bl0 |SIZE=350|CAPTION= <scene name='initialview01'>3bl0</scene>, resolution 1.90Å | |PDB= 3bl0 |SIZE=350|CAPTION= <scene name='initialview01'>3bl0</scene>, resolution 1.90Å | ||
|SITE= <scene name='pdbsite=AC1:Zn+Binding+Site+For+Residue+A+262'>AC1</scene>, <scene name='pdbsite=AC2:Bl0+Binding+Site+For+Residue+A+300'>AC2</scene> and <scene name='pdbsite=AC3:Mbo+Binding+Site+For+Residue+A+301'>AC3</scene> | |SITE= <scene name='pdbsite=AC1:Zn+Binding+Site+For+Residue+A+262'>AC1</scene>, <scene name='pdbsite=AC2:Bl0+Binding+Site+For+Residue+A+300'>AC2</scene> and <scene name='pdbsite=AC3:Mbo+Binding+Site+For+Residue+A+301'>AC3</scene> | ||
|LIGAND= <scene name='pdbligand= | |LIGAND= <scene name='pdbligand=BL0:1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]METHANESULFONAMIDE'>BL0</scene>, <scene name='pdbligand=MBO:MERCURIBENZOIC+ACID'>MBO</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene> | ||
|ACTIVITY= [http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </span> | ||
|GENE= | |GENE= | ||
|DOMAIN= | |||
|RELATEDENTRY=[[2eu2|2EU2]], [[2eu3|2EU3]], [[3bl1|3BL1]] | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3bl0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3bl0 OCA], [http://www.ebi.ac.uk/pdbsum/3bl0 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=3bl0 RCSB]</span> | |||
}} | }} | ||
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[[Category: Supuran, C T.]] | [[Category: Supuran, C T.]] | ||
[[Category: Temperini, C.]] | [[Category: Temperini, C.]] | ||
[[Category: acetylation]] | [[Category: acetylation]] | ||
[[Category: carbonic anhydrase]] | [[Category: carbonic anhydrase]] | ||
| Line 42: | Line 42: | ||
[[Category: zinc]] | [[Category: zinc]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:27:21 2008'' | ||
Revision as of 02:27, 31 March 2008
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| 3bl0, resolution 1.90Å | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sites: | AC1, AC2 and AC3 | ||||||||||||
| Ligands: | BL0, MBO, ZN | ||||||||||||
| Activity: | Carbonate dehydratase, with EC number 4.2.1.1 | ||||||||||||
| Related: | 2EU2, 2EU3, 3BL1
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies
Overview
2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide was tested for its interaction with the 12 catalytically active mammalian carbonic anhydrase (CA, EC 4.2.1.1) isozymes, CA I-XIV. The compound is a potent inhibitor of CA IV, VII, IX, XII, and XIII (K(I)s of 0.61-39 nM), a medium potency inhibitor of CA II and VA (K(I)s of 121-438 nM), and a weak inhibitor against the other isoforms (CA III, VB, VI, and XIV), making it a very interesting candidate for situations in which a strong/selective inhibition of certain isozymes is needed. The crystal structure of the hCA II adduct of this sulfonamide revealed interesting interactions between the inhibitor and the enzyme which are quite different from those observed in the adducts of CA II with the structurally related aliphatic derivatives zonisamide, 2-amino-1,3,4-thiadiazolyl-5-difluoromethanesulfonamide, and 2-dimethylamino-5-[sulfonamido-(aminomethyl)]-1,3,4-thiadiazole reported earlier.
About this Structure
3BL0 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Carbonic anhydrase inhibitors. Interaction of 2-N,N-dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies., Temperini C, Cecchi A, Boyle NA, Scozzafava A, Cabeza JE, Wentworth P Jr, Blackburn GM, Supuran CT, Bioorg Med Chem Lett. 2008 Feb 1;18(3):999-1005. Epub 2007 Dec 15. PMID:18162396
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