1if7: Difference between revisions
No edit summary |
No edit summary |
||
| 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 14:11, 21 February 2008
|
Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide
OverviewOverview
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.
DiseaseDisease
Known disease associated with this structure: Osteopetrosis, autosomal recessive 3, with renal tubular acidosis OMIM:[611492]
About this StructureAbout 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.
ReferenceReference
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