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Structure paper

TitleMethylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Journal, issue, pagesChem. Biol., Vol. 12, Page 973-980, Year 2005
Publish dateJun 24, 2005 (structure data deposition date)
AuthorsRao, F.V. / Andersen, O.A. / Vora, K.A. / Demartino, J.A. / van Aalten, D.M.
External linksChem. Biol. / PubMed:16183021
MethodsX-ray diffraction
Resolution1.9 - 2.1 Å
Structure data

PDB-2a3a:
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-2a3b:
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with caffeine
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-2a3c:
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with pentoxifylline
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-2a3e:
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with allosamidin
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-TEP:
THEOPHYLLINE

ChemComp-HOH:
WATER

ChemComp-CFF:
CAFFEINE / medication*YM

ChemComp-PNX:
3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

ChemComp-AMI:
ALLOSAMIZOLINE

Source
  • aspergillus fumigatus (mold)
KeywordsHYDROLASE / (beta-alpha)8 barrel / chitinase-theophylline complex / chitinase-caffeine complex / chitinase-pentoxifylline complex / chitinase-allosamidin complex

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