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Structure paper

TitleXChem fragment screen
Journal, issue, pagesTo Be Published
Publish dateFeb 28, 2020 (structure data deposition date)
AuthorsTalon, R. / Krojer, T. / Fairhead, M. / Sethi, R. / Bradley, A.R. / Aimon, A. / Collins, P. / Brandao-Neto, J. / Douangamath, A. / Wright, N. ...Talon, R. / Krojer, T. / Fairhead, M. / Sethi, R. / Bradley, A.R. / Aimon, A. / Collins, P. / Brandao-Neto, J. / Douangamath, A. / Wright, N. / MacLean, E. / Zhang, R. / Dias, A. / Brennan, P.E. / Bountra, C. / Arrowsmith, C.H. / Edwards, A. / von Delft, F.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.29 - 1.84 Å
Structure data

PDB-5r4v:
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13475a
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-5r4w:
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13501a
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5r4x:
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13413a
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5r4y:
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13612a
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-5r4z:
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13605a
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

Chemicals

ChemComp-JMM:
[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-RWP:
methyl 4-[(trifluoroacetyl)amino]benzoate

ChemComp-K3D:
4-acetyl-N-ethylpiperazine-1-carboxamide

ChemComp-GX4:
cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone

ChemComp-GWA:
~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / PanDDA / SGC - Diamond I04-1 fragment screening / XChemExplorer / ATPASE FAMILY / AAA DOMAIN CONTAINING 2 / ANCCA / AAA+ NUCLEAR COREGULATOR CANCER-ASSOCIATED PRO2000 PROTEIN / TWO AAA DOMAIN CONTAINING PROTEIN / SGC / STRUCTURAL GENOMICS CONSORTIUM / ATP-BINDING / BROMODOMAIN / NUCLEOTIDE-BINDING / PHOSPHOPROTEIN / SIGNALING PROTEIN / HYDROLASE-HYDROLASE INHIBITOR complex

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