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Structure paper

TitleSmall-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 116, Page 7926-7931, Year 2019
Publish dateFeb 22, 2019 (structure data deposition date)
AuthorsSchubart, A. / Anderson, K. / Mainolfi, N. / Sellner, H. / Ehara, T. / Adams, C.M. / Mac Sweeney, A. / Liao, S.M. / Crowley, M. / Littlewood-Evans, A. ...Schubart, A. / Anderson, K. / Mainolfi, N. / Sellner, H. / Ehara, T. / Adams, C.M. / Mac Sweeney, A. / Liao, S.M. / Crowley, M. / Littlewood-Evans, A. / Sarret, S. / Wieczorek, G. / Perrot, L. / Dubost, V. / Flandre, T. / Zhang, Y. / Smith, R.J.H. / Risitano, A.M. / Karki, R.G. / Zhang, C. / Valeur, E. / Sirockin, F. / Gerhartz, B. / Erbel, P. / Hughes, N. / Smith, T.M. / Cumin, F. / Argikar, U.A. / Haraldsson, B. / Mogi, M. / Sedrani, R. / Wiesmann, C. / Jaffee, B. / Maibaum, J. / Flohr, S. / Harrison, R. / Eder, J.
External linksProc. Natl. Acad. Sci. USA / PubMed:30926668
MethodsX-ray diffraction
Resolution1.64 - 1.77 Å
Structure data

PDB-6qsw:
Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine.
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-6qsx:
Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol.
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-6rav:
Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-JGT:
~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine

ChemComp-HOH:
WATER

ChemComp-JGN:
[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol

ChemComp-ZN:
Unknown entry

ChemComp-JGQ:
4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Complement / immune / inhibitor / c3 convertase

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