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Structure paper

TitleStructure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 627-640, Year 2017
Publish dateSep 7, 2016 (structure data deposition date)
AuthorsCastanedo, G.M. / Blaquiere, N. / Beresini, M. / Bravo, B. / Brightbill, H. / Chen, J. / Cui, H.F. / Eigenbrot, C. / Everett, C. / Feng, J. ...Castanedo, G.M. / Blaquiere, N. / Beresini, M. / Bravo, B. / Brightbill, H. / Chen, J. / Cui, H.F. / Eigenbrot, C. / Everett, C. / Feng, J. / Godemann, R. / Gogol, E. / Hymowitz, S. / Johnson, A. / Kayagaki, N. / Kohli, P.B. / Knuppel, K. / Kraemer, J. / Kruger, S. / Loke, P. / McEwan, P. / Montalbetti, C. / Roberts, D.A. / Smith, M. / Steinbacher, S. / Sujatha-Bhaskar, S. / Takahashi, R. / Wang, X. / Wu, L.C. / Zhang, Y. / Staben, S.T.
External linksJ. Med. Chem. / PubMed:28005357
MethodsX-ray diffraction
Resolution2.32 - 2.91 Å
Structure data

PDB-5t8f:
p110delta/p85alpha with taselisib (GDC-0032)
Method: X-RAY DIFFRACTION / Resolution: 2.91 Å

PDB-5t8o:
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-5t8p:
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-5t8q:
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to aryl pyrrole fragment 17
Method: X-RAY DIFFRACTION / Resolution: 2.63 Å

Chemicals

ChemComp-799:
2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide / inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-76Z:
10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

ChemComp-774:
6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide

ChemComp-76Y:
1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide

Source
  • homo sapiens (human)
  • bos taurus (domestic cattle)
  • mus musculus (house mouse)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / PI3KDELTA KINASE / PROTEROS BIOSTRUCTURES GMBH / inhibitor / lipid kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE / protein serine/threonine kinase / NF-kappaB / MAP3K14

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