1if7: Difference between revisions

Revision as of 19:56, 2 May 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.

About this StructureAbout this Structure

1IF7 is a Single protein structure of sequence from Homo sapiens. 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 Fri May 2 19:56:13 2008

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

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 [[Image:1if7.jpg|left|200px]]
- {{Structure
+<!--
-|PDB= 1if7 |SIZE=350|CAPTION= <scene name='initialview01'>1if7</scene>, resolution 1.98&Aring;
+The line below this paragraph, containing "STRUCTURE_1if7", creates the "Structure Box" on the page.
-|SITE=
+You may change the PDB parameter (which sets the PDB file loaded into the applet)
-|LIGAND= <scene name='pdbligand=HG:MERCURY+(II)+ION'>HG</scene>, <scene name='pdbligand=SBR:(R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE'>SBR</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>
+or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-|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>
+or leave the SCENE parameter empty for the default display.
-|GENE=
+-->
-|DOMAIN=
+{{STRUCTURE_1if7|  PDB=1if7  |  SCENE=  }}
-|RELATEDENTRY=[[1if8|1IF8]], [[1if9|1IF9]]
-|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1if7 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1if7 OCA], [http://www.ebi.ac.uk/pdbsum/1if7 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1if7 RCSB]</span>
-}}
 '''Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide'''
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 [[Category: Topalov, G.]]
 [[Category: Whitesides, G M.]]
-[[Category: (r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide]]
+[[Category: Carbonic anhydrase ii]]
-[[Category: carbonic anhydrase ii]]
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May  2 19:56:13 2008''
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 21:18:58 2008''