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Structure paper

TitleFragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Journal, issue, pagesChemmedchem, Vol. 11, Page 1881-, Year 2016
Publish dateMay 4, 2016 (structure data deposition date)
AuthorsXue, Y. / Guo, H. / Hillertz, P.
External linksChemmedchem / PubMed:27432277
MethodsX-ray diffraction
Resolution1.72 - 2.58 Å
Structure data

PDB-5g42:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5g43:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-5g44:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-5g45:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-5g46:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

Chemicals

ChemComp-4TU:
5-chloranyl-2,3-dihydroindole-1-carboxamide

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-5IM:
2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE

ChemComp-I6G:
8-methoxy-2,3-dimethylquinoxalin-5-ol

ChemComp-SWX:
(4-pyrimidin-5-ylphenyl)methanol

ChemComp-YTZ:
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide / Antimicrobial*YM

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-A7W:
8-AMINO-3-QUINOLINOL

ChemComp-6VD:
2-ETHYL-4(1H)-QUINOLINONE

Source
  • homo sapiens (human)
KeywordsDNA BINDING PROTEIN / RORG LIGAND / FRAGMENT SCREEN / STRUCTURE-BASED DESIGN / SIMULTANEOUS BINDING

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