1IF9

Carbonic Anhydrase II Complexed With N-[2-(1H-Indol-5-yl)-butyl]-4-sulfamoyl-benzamide

Summary for 1IF9

• Entry DOI: 10.2210/pdb1if9/pdb
• Related: 1IF7 1IF8
• Descriptor: CARBONIC ANHYDRASE II, ZINC ION, MERCURY (II) ION, ... (5 entities in total)
• Functional Keywords: carbonic anhydrase ii, n-[2-(1h-indol-5-yl)-butyl]-4-sulfamoyl-benzamide, lyase
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm : P00918
• Total number of polymer chains: 1
• Total formula weight: 29795.32

Authors

Grzybowski, B.A.,Ishchenko, A.V.,Kim, C.-Y.,Topalov, G.,Chapman, R.,Christianson, D.W.,Whitesides, G.M.,Shakhnovich, E.I. (deposition date: 2001-04-12, release date: 2001-05-02, Last modification date: 2023-08-16)

Primary citation

Grzybowski, B.A.,Ishchenko, A.V.,Kim, C.Y.,Topalov, G.,Chapman, R.,Christianson, D.W.,Whitesides, G.M.,Shakhnovich, E.I.
Combinatorial computational method gives new picomolar ligands for a known enzyme.
Proc.Natl.Acad.Sci.USA, 99:1270-1273, 2002

PubMed Abstract: 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.

PubMed: 11818565
DOI: 10.1073/pnas.032673399

Experimental method

X-RAY DIFFRACTION (2 Å)