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Structure paper

TitleSmall-molecule factor D inhibitors targeting the alternative complement pathway.
Journal, issue, pagesNat. Chem. Biol., Vol. 12, Page 1105-1110, Year 2016
Publish dateDec 11, 2015 (structure data deposition date)
AuthorsMaibaum, J. / Liao, S.M. / Vulpetti, A. / Ostermann, N. / Randl, S. / Rudisser, S. / Lorthiois, E. / Erbel, P. / Kinzel, B. / Kolb, F.A. ...Maibaum, J. / Liao, S.M. / Vulpetti, A. / Ostermann, N. / Randl, S. / Rudisser, S. / Lorthiois, E. / Erbel, P. / Kinzel, B. / Kolb, F.A. / Barbieri, S. / Wagner, J. / Durand, C. / Fettis, K. / Dussauge, S. / Hughes, N. / Delgado, O. / Hommel, U. / Gould, T. / Mac Sweeney, A. / Gerhartz, B. / Cumin, F. / Flohr, S. / Schubart, A. / Jaffee, B. / Harrison, R. / Risitano, A.M. / Eder, J. / Anderson, K.
External linksNat. Chem. Biol. / PubMed:27775713
MethodsX-ray diffraction
Resolution1.1 - 1.86 Å
Structure data

PDB-5fah:
KALLIKREIN-7 IN COMPLEX WITH COMPOUND1
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-5fbe:
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5fbi:
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3b
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5fck:
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-5fcr:
MOUSE COMPLEMENT FACTOR D
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-5VT:
(2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-5W5:
methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate

ChemComp-5WD:
3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid

ChemComp-5WC:
1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsHYDROLASE

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