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TitleDiscovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 8787-8803, Year 2016
Publish dateJan 24, 2016 (structure data deposition date)
AuthorsMyrianthopoulos, V. / Gaboriaud-Kolar, N. / Tallant, C. / Hall, M.L. / Grigoriou, S. / Brownlee, P.M. / Fedorov, O. / Rogers, C. / Heidenreich, D. / Wanior, M. ...Myrianthopoulos, V. / Gaboriaud-Kolar, N. / Tallant, C. / Hall, M.L. / Grigoriou, S. / Brownlee, P.M. / Fedorov, O. / Rogers, C. / Heidenreich, D. / Wanior, M. / Drosos, N. / Mexia, N. / Savitsky, P. / Bagratuni, T. / Kastritis, E. / Terpos, E. / Filippakopoulos, P. / Muller, S. / Skaltsounis, A.L. / Downs, J.A. / Knapp, S. / Mikros, E.
External linksJ. Med. Chem. / PubMed:27617704
MethodsX-ray diffraction
Resolution1.7 - 2.4 Å
Structure data

PDB-5hrv:
Crystal structure of the fifth bromodomain of human PB1 in complex with 1-ethylisochromeno[3,4-c]pyrazol-5(2H)-one) compound
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5hrw:
Crystal structure of the fifth bromodomain of human PB1 in complex with 1-propylisochromeno[3,4-c]pyrazol-5(2H)-one) compound
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5hrx:
Crystal structure of the fifth bromodomain of human PB1 in complex with 1-butylisochromeno[3,4-c]pyrazol-5(2H)-one) compound
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5ii1:
Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-5ii2:
Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5iid:
Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-64C:
1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-64E:
1-propylisochromeno[3,4-c]pyrazol-5(3H)-one

ChemComp-SO4:
SULFATE ION

ChemComp-64F:
1-butylisochromeno[3,4-c]pyrazol-5(3H)-one

ChemComp-6BL:
1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one

ChemComp-K:
Unknown entry

ChemComp-CIT:
CITRIC ACID

ChemComp-LU2:
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

ChemComp-6BK:
2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / BRM1 / BRG1-associated factor 180 / chromatin remodeling / PBRM1 / bromodomain / complex / small molecule / structural genomics consortium / SGC

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