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Structure paper

TitleSuccessful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation.
Journal, issue, pagesJ. Med. Chem., Vol. 45, Page 3588-3602, Year 2002
Publish dateJan 30, 2002 (structure data deposition date)
AuthorsGruneberg, S. / Stubbs, M.T. / Klebe, G.
External linksJ. Med. Chem. / PubMed:12166932
MethodsX-ray diffraction
Resolution2.25 - 2.6 Å
Structure data

PDB-1kwq:
HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH INHIBITOR 2000-07
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-1kwr:
HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH INHIBITOR 0134-36
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-HG:
Unknown entry

ChemComp-SG1:
3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE

ChemComp-HOH:
WATER

ChemComp-SG2:
1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFONIC ACID AMIDE

Source
  • homo sapiens (human)
KeywordsLYASE / ZINC / INHIBITOR

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