1if9
From Proteopedia
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|PDB= 1if9 |SIZE=350|CAPTION= <scene name='initialview01'>1if9</scene>, resolution 2.00Å | |PDB= 1if9 |SIZE=350|CAPTION= <scene name='initialview01'>1if9</scene>, resolution 2.00Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= | + | |LIGAND= <scene name='pdbligand=HG:MERCURY+(II)+ION'>HG</scene>, <scene name='pdbligand=SBB:N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE'>SBB</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=[[1if7|1IF7]], [[1if8|1IF8]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1if9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1if9 OCA], [http://www.ebi.ac.uk/pdbsum/1if9 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1if9 RCSB]</span> | ||
}} | }} | ||
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==Overview== | ==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. | 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:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=611492 611492]] | ||
==About this Structure== | ==About this Structure== | ||
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[[Category: Topalov, G.]] | [[Category: Topalov, G.]] | ||
[[Category: Whitesides, G M.]] | [[Category: Whitesides, G M.]] | ||
| - | [[Category: HG]] | ||
| - | [[Category: SBB]] | ||
| - | [[Category: ZN]] | ||
[[Category: carbonic anhydrase ii]] | [[Category: carbonic anhydrase ii]] | ||
[[Category: n-[2-(1h-indol-5-yl)-butyl]-4-sulfamoyl-benzamide]] | [[Category: n-[2-(1h-indol-5-yl)-butyl]-4-sulfamoyl-benzamide]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 21:19:00 2008'' |
Revision as of 18:19, 30 March 2008
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| , resolution 2.00Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , , | ||||||
| Activity: | Carbonate dehydratase, with EC number 4.2.1.1 | ||||||
| Related: | 1IF7, 1IF8
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Carbonic Anhydrase II Complexed With N-[2-(1H-Indol-5-yl)-butyl]-4-sulfamoyl-benzamide
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.
About this Structure
1IF9 is a Single protein structure of sequence from Homo sapiens. 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[[Category: n-[2-(1h-indol-5-yl)-butyl]-4-sulfamoyl-benzamide]]
Page seeded by OCA on Sun Mar 30 21:19:00 2008
