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Structure paper

TitleCombinatorial computational method gives new picomolar ligands for a known enzyme.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 99, Page 1270-1273, Year 2002
Publish dateApr 12, 2001 (structure data deposition date)
AuthorsGrzybowski, B.A. / Ishchenko, A.V. / Kim, C.Y. / Topalov, G. / Chapman, R. / Christianson, D.W. / Whitesides, G.M. / Shakhnovich, E.I.
External linksProc. Natl. Acad. Sci. USA / PubMed:11818565
MethodsX-ray diffraction
Resolution1.94 - 2 Å
Structure data

PDB-1if7:
Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-1if8:
Carbonic Anhydrase II Complexed With (S)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-1if9:
Carbonic Anhydrase II Complexed With N-[2-(1H-Indol-5-yl)-butyl]-4-sulfamoyl-benzamide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-HG:
Unknown entry

ChemComp-SBR:
(R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE

ChemComp-HOH:
WATER

ChemComp-SBS:
(S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE

ChemComp-SBB:
N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE

Source
  • homo sapiens (human)
KeywordsLYASE / Carbonic Anhydrase II / (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide / (S)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide / N-[2-(1H-Indol-5-yl)-butyl]-4-sulfamoyl-benzamide

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