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TitleScaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 24, Page 5534-5545, Year 2016
Publish dateAug 29, 2016 (structure data deposition date)
AuthorsPissarnitski, D.A. / Zhao, Z. / Cole, D. / Wu, W.L. / Domalski, M. / Clader, J.W. / Scapin, G. / Voigt, J. / Soriano, A. / Kelly, T. ...Pissarnitski, D.A. / Zhao, Z. / Cole, D. / Wu, W.L. / Domalski, M. / Clader, J.W. / Scapin, G. / Voigt, J. / Soriano, A. / Kelly, T. / Powles, M.A. / Yao, Z. / Burnett, D.A.
External linksBioorg. Med. Chem. / PubMed:27670099
MethodsX-ray diffraction
Resolution1.76 - 2.61 Å
Structure data

PDB-5t4b:
Human DPP4 in complex with a ligand 34a
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5t4e:
Human DPP4 in complex with ligand 19a
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5t4f:
Human DPP4 in complex with ligand 34p
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5t4h:
Human DPP4 in complex with ligand 34n
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-75N:
2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-75L:
2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one

ChemComp-75M:
4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile

ChemComp-75J:
2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile

Source
  • homo sapiens (human)
KeywordsHydrolase/Hydrolase Inhibitor / Structure-based drug design / diabetes / DPP4 inhibitors / hydrolase / Hydrolase-Hydrolase Inhibitor complex

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