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Structure paper

TitlePI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 59, Page 14861-14868, Year 2020
Publish dateJan 21, 2020 (structure data deposition date)
AuthorsPlatzer, G. / Mayer, M. / Beier, A. / Bruschweiler, S. / Fuchs, J.E. / Engelhardt, H. / Geist, L. / Bader, G. / Schorghuber, J. / Lichtenecker, R. ...Platzer, G. / Mayer, M. / Beier, A. / Bruschweiler, S. / Fuchs, J.E. / Engelhardt, H. / Geist, L. / Bader, G. / Schorghuber, J. / Lichtenecker, R. / Wolkerstorfer, B. / Kessler, D. / McConnell, D.B. / Konrat, R.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:32421895
MethodsX-ray diffraction
Resolution1.07 - 1.668 Å
Structure data

PDB-6xuz:
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-6xv3:
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-6xv7:
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2
Method: X-RAY DIFFRACTION / Resolution: 1.668 Å

PDB-6xvc:
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1
Method: X-RAY DIFFRACTION / Resolution: 1.098 Å

Chemicals

ChemComp-O1W:
6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

ChemComp-HOH:
WATER

ChemComp-O2B:
3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-O2Q:
~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

ChemComp-O32:
(4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / BROMODOMAIN / INHIBITOR / COMPLEX

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