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Structure paper

TitleToward G protein-coupled receptor structure-based drug design using X-ray lasers.
Journal, issue, pagesIucrj, Vol. 6, Page 1106-1119, Year 2019
Publish dateJul 12, 2019 (structure data deposition date)
AuthorsIshchenko, A. / Stauch, B. / Han, G.W. / Batyuk, A. / Shiriaeva, A. / Li, C. / Zatsepin, N. / Weierstall, U. / Liu, W. / Nango, E. ...Ishchenko, A. / Stauch, B. / Han, G.W. / Batyuk, A. / Shiriaeva, A. / Li, C. / Zatsepin, N. / Weierstall, U. / Liu, W. / Nango, E. / Nakane, T. / Tanaka, R. / Tono, K. / Joti, Y. / Iwata, S. / Moraes, I. / Gati, C. / Cherezov, V.
External linksIucrj / PubMed:31709066
MethodsX-ray diffraction
Resolution1.85 - 3.4 Å
Structure data

PDB-6prz:
XFEL beta2 AR structure by ligand exchange from Alprenolol to Alprenolol.
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-6ps0:
XFEL beta2 AR structure by ligand exchange from Alprenolol to Carazolol.
Method: X-RAY DIFFRACTION / Resolution: 3.4 Å

PDB-6ps1:
XFEL beta2 AR structure by ligand exchange from Alprenolol to Timolol.
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

PDB-6ps2:
XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol.
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6ps3:
XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol.
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6ps4:
XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551.
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-6ps5:
XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol.
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-6ps6:
XFEL beta2 AR structure by ligand exchange from Timolol to Timolol.
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-6ps7:
XFEL A2aR structure by ligand exchange from LUF5843 to ZM241385.
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6ps8:
XFEL MT1R structure by ligand exchange from agomelatine to 2-phenylmelatonin.
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

Chemicals

ChemComp-JTZ:
(2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol

ChemComp-CLR:
CHOLESTEROL

ChemComp-OLC:
(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

ChemComp-OLA:
OLEIC ACID

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-CAU:
(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol

ChemComp-TIM:
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol / medication*YM

ChemComp-OLB:
(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

ChemComp-CVD:
(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL / medication*YM

ChemComp-JRZ:
(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol

ChemComp-SNP:
1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL

ChemComp-ZMA:
4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol / antagonist*YM

ChemComp-NA:
Unknown entry

ChemComp-JEY:
N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide

Source
  • homo sapiens (human)
  • enterobacteria phage t4 (virus)
  • escherichia coli (E. coli)
  • pyrococcus abyssi (strain ge5 / orsay) (archaea)
KeywordsMEMBRANE PROTEIN / GPCR / COMPLEX-LCP method / SBDD / drug design / XFEL / LCP-SFX / Ligand Exchange / Alprenolol / b2AR / beta2AR / Carazolol / Timolol / cavedilol / ICI-118551. b2AR / Propranolol / Luf5843 / ZM241385 / A2aAR / Agomelatine / 2-phenyl melatonin / MT1

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