1if7
From Proteopedia
| Line 4: | Line 4: | ||
==Overview== | ==Overview== | ||
| - | Combinatorial small molecule growth algorithm was used to design | + | Combinatorial small molecule growth algorithm was used to design inhibitors for human carbonic anhydrase II. Two enantiomeric candidate molecules were predicted to bind with high potency (with R isomer binding stronger than S), but in two distinct conformations. The experiments verified that computational predictions concerning the binding affinities and the binding modes were correct for both isomers. The designed R isomer is the best-known inhibitor (K(d) approximately 30 pM) of human carbonic anhydrase II. |
==Disease== | ==Disease== | ||
| Line 18: | Line 18: | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Chapman, R.]] | [[Category: Chapman, R.]] | ||
| - | [[Category: Christianson, D | + | [[Category: Christianson, D W.]] |
| - | [[Category: Grzybowski, B | + | [[Category: Grzybowski, B A.]] |
| - | [[Category: Ishchenko, A | + | [[Category: Ishchenko, A V.]] |
| - | [[Category: Kim, C | + | [[Category: Kim, C Y.]] |
| - | [[Category: Shakhnovich, E | + | [[Category: Shakhnovich, E I.]] |
[[Category: Topalov, G.]] | [[Category: Topalov, G.]] | ||
| - | [[Category: Whitesides, G | + | [[Category: Whitesides, G M.]] |
[[Category: HG]] | [[Category: HG]] | ||
[[Category: SBR]] | [[Category: SBR]] | ||
| Line 31: | Line 31: | ||
[[Category: carbonic anhydrase ii]] | [[Category: carbonic anhydrase ii]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:11:17 2008'' |
Revision as of 11:11, 21 February 2008
|
Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide
Contents |
Overview
Combinatorial small molecule growth algorithm was used to design inhibitors for human carbonic anhydrase II. Two enantiomeric candidate molecules were predicted to bind with high potency (with R isomer binding stronger than S), but in two distinct conformations. The experiments verified that computational predictions concerning the binding affinities and the binding modes were correct for both isomers. The designed R isomer is the best-known inhibitor (K(d) approximately 30 pM) of human carbonic anhydrase II.
Disease
Known disease associated with this structure: Osteopetrosis, autosomal recessive 3, with renal tubular acidosis OMIM:[611492]
About this Structure
1IF7 is a Single protein structure of sequence from Homo sapiens with , and as ligands. Active as Carbonate dehydratase, with EC number 4.2.1.1 Full crystallographic information is available from OCA.
Reference
Combinatorial computational method gives new picomolar ligands for a known enzyme., Grzybowski BA, Ishchenko AV, Kim CY, Topalov G, Chapman R, Christianson DW, Whitesides GM, Shakhnovich EI, Proc Natl Acad Sci U S A. 2002 Feb 5;99(3):1270-3. Epub 2002 Jan 29. PMID:11818565
Page seeded by OCA on Thu Feb 21 13:11:17 2008
Categories: Carbonate dehydratase | Homo sapiens | Single protein | Chapman, R. | Christianson, D W. | Grzybowski, B A. | Ishchenko, A V. | Kim, C Y. | Shakhnovich, E I. | Topalov, G. | Whitesides, G M. | HG | SBR | ZN | (r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide | Carbonic anhydrase ii
