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PPARgamma LBD complexed with rosiglitazone
Authors
Kojetin, D., Johnson, B.
Assembly
PPARgamma LBD + rosigliazone
Entity
1. PPARgamma LBD (polymer, Thiol state: all free), 276 monomers, 31468.22 Da Detail

GQLNPESADL RALAKHLYDS YIKSFPLTKA KARAILTGKT TDKSPFVIYD MNSLMMGEDK IKFKHITPLQ EQSKEVAIRI FQGCQFRSVE AVQEITEYAK SIPGFVNLDL NDQVTLLKYG VHEIIYTMLA SLMNKDGVLI SEGQGFMTRE FLKSLRKPFG DFMEPKFEFA VKFNALELDD SDLAIFIAVI ILSGDRPGLL NVKPIEDIQD NLLQALELQL KLNHPESSQL FAKLLQKMTD LRQIVTEHVQ LLQVIKKTET DMSLHPLLQE IYKDLY


2. 240 (non-polymer), 527.488 Da
Total weight
31995.709 Da
Max. entity weight
31468.22 Da
Source organism
Homo sapiens
Exptl. method
SOLUTION NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 95.7 %, Completeness: 44.2 %, Completeness (bb): 79.3 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All44.2 % (1492 of 3376)24.5 % (431 of 1757)61.4 % (810 of 1320)83.9 % (251 of 299)
Backbone79.3 % (1286 of 1622)52.5 % (284 of 541)92.4 % (754 of 816)93.6 % (248 of 265)
Sidechain22.4 % (452 of 2018)12.1 % (147 of 1216)39.3 % (302 of 768) 8.8 % (3 of 34)
Aromatic 0.0 % (0 of 238) 0.0 % (0 of 119) 0.0 % (0 of 119)
Methyl20.9 % (74 of 354)16.9 % (30 of 177)24.9 % (44 of 177)

1. PPARgamma LBD

GQLNPESADL RALAKHLYDS YIKSFPLTKA KARAILTGKT TDKSPFVIYD MNSLMMGEDK IKFKHITPLQ EQSKEVAIRI FQGCQFRSVE AVQEITEYAK SIPGFVNLDL NDQVTLLKYG VHEIIYTMLA SLMNKDGVLI SEGQGFMTRE FLKSLRKPFG DFMEPKFEFA VKFNALELDD SDLAIFIAVI ILSGDRPGLL NVKPIEDIQD NLLQALELQL KLNHPESSQL FAKLLQKMTD LRQIVTEHVQ LLQVIKKTET DMSLHPLLQE IYKDLY

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1PPARgamma LBD[U-100% 13C; U-100% 15N; U-80% 2H]1 mM
2rosiglitazonenatural abundance1 mM

LACS Plot; CA
Referencing offset: 0.63 ppm, Outliers: 1 Detail
LACS Plot; CB
Referencing offset: 0.63 ppm, Outliers: 1 Detail
LACS Plot; CO
Referencing offset: -0.26 ppm, Outliers: 2 Detail
Release date
2012-01-17
Citation
Ligand and receptor dynamics contribute to the mechanism of graded PPARĪ³ agonism
Hughes, T.S., Chalmers, M.J., Novick, S., Kuruvilla, D.S., Chang, M., Kamenecka, T.M., Rance, M., Johnson, B.A., Burris, T.P., Griffin, P.R., Kojetin, D.J.
Structure (2012), 20, 139-150, PubMed 22244763 , DOI 10.1016/j.str.2011.10.018 ,
Related entities 1. PPARgamma LBD, : 1 : 4 : 1 : 94 : 23 entities Detail
Interaction partners 1. PPARgamma LBD, : 33 interactors Detail
Experiments performed 7 experiments Detail