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Structure paper

TitleA knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 47, Page 128113-128113, Year 2021
Publish dateJul 17, 2020 (structure data deposition date)
AuthorsSchulte, C.A. / Deaton, D.N. / Diaz, E. / Do, Y. / Gampe, R.T. / Guss, J.H. / Hancock, A.P. / Hobbs, H. / Hodgson, S.T. / Holt, J. ...Schulte, C.A. / Deaton, D.N. / Diaz, E. / Do, Y. / Gampe, R.T. / Guss, J.H. / Hancock, A.P. / Hobbs, H. / Hodgson, S.T. / Holt, J. / Jeune, M.R. / Kahler, K.M. / Kramer, H.F. / Le, J. / Mortenson, P.N. / Musetti, C. / Nolte, R.T. / Orband-Miller, L.A. / Peckham, G.E. / Petrov, K.G. / Pietrak, B.L. / Poole, C. / Price, D.J. / Saxty, G. / Shillings, A. / Smalley Jr., T.L. / Somers, D.O. / Stewart, E.L. / Stuart, J.D. / Thomson, S.A.
External linksBioorg. Med. Chem. Lett. / PubMed:33991628
MethodsX-ray diffraction
Resolution1.13 - 1.88 Å
Structure data

PDB-6ztc:
CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION.
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-7jr6:
H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-7jr8:
H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

Chemicals

ChemComp-GSH:
GLUTATHIONE

ChemComp-MG:
Unknown entry

ChemComp-QPN:
1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-VH4:
1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-VH7:
N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

Source
  • homo sapiens (human)
KeywordsISOMERASE / PROSTAGLANDIN BIOSYNTHESIS / FATTY ACID BIOSYNTHESIS / PROSTAGLANDIN D2 SYNTHASE / PGDS / ASTHMA / CYTOPLASM / LIPID SYNTHESIS / Transferase/Inhibitor / Hematopoietic prostaglandin D2 synthase / inhibitor / Transferase-Inhibitor complex

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