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Structure paper

TitleDevelopment of small molecule inhibitors of natural killer group 2D receptor (NKG2D).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 96, Page 129492-129492, Year 2023
Publish dateApr 8, 2023 (structure data deposition date)
AuthorsWang, J. / Nakafuku, K.M. / Ziff, J. / Gelin, C.F. / Gholami, H. / Thompson, A.A. / Karpowich, N.K. / Limon, L. / Coate, H.R. / Damm-Ganamet, K.L. ...Wang, J. / Nakafuku, K.M. / Ziff, J. / Gelin, C.F. / Gholami, H. / Thompson, A.A. / Karpowich, N.K. / Limon, L. / Coate, H.R. / Damm-Ganamet, K.L. / Shih, A.Y. / Grant, J.C. / Cote, M. / Mak, P.A. / Pascual, H.A. / Rives, M.L. / Edwards, J.P. / Venable, J.D. / Venkatesan, H. / Shi, Z. / Allen, S.J. / Sharma, S. / Kung, P.P. / Shireman, B.T.
External linksBioorg. Med. Chem. Lett. / PubMed:37778428
MethodsX-ray diffraction
Resolution1.36 - 1.43 Å
Structure data

PDB-8se5:
NKG2D complexed with inhibitor 14
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-8se6:
NKG2D complexed with inhibitor 36
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

Chemicals

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-ZW7:
N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-ZWA:
N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

Source
  • homo sapiens (human)
KeywordsIMMUNE SYSTEM/INHIBITOR / NKG2D / Immune System / IMMUNOSUPPRESSANT-INHIBITOR complex / IMMUNE SYSTEM-INHIBITOR complex / DEL / cryptic pocket / immunoreceptors / SIGNALING PROTEIN

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