BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 17976

Title: PPARgamma LBD complexed with MRL24   PubMed: 22244763

Authors: Kojetin, Douglas

Citation: Hughes, Travis; Chalmers, Michael; Novick, Scott; Kuruvilla, Dana; Chang, Mi Ra; Kamenecka, Theodore; Rance, Mark; Johnson, Bruce; Burris, Thomas; Griffin, Patrick; Kojetin, Douglas. "Ligand and Receptor Dynamics Contribute to the Mechanism of Graded PPAR Agonism."  Structure 20, 139-150 (2012).

Assembly members:
PPARgamma_LBD, polymer, 276 residues, Formula weight is not available
241, non-polymer, 527.488 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
PPARgamma_LBD: GQLNPESADLRALAKHLYDS YIKSFPLTKAKARAILTGKT TDKSPFVIYDMNSLMMGEDK IKFKHITPLQEQSKEVAIRI FQGCQFRSVEAVQEITEYAK SIPGFVNLDLNDQVTLLKYG VHEIIYTMLASLMNKDGVLI SEGQGFMTREFLKSLRKPFG DFMEPKFEFAVKFNALELDD SDLAIFIAVIILSGDRPGLL NVKPIEDIQDNLLQALELQL KLNHPESSQLFAKLLQKMTD LRQIVTEHVQLLQVIKKTET DMSLHPLLQEIYKDLY

Data sets:
Data typeCount
13C chemical shifts512
15N chemical shifts186
1H chemical shifts186

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1PPARgamma_LBD1
2MRL242

Entities:

Entity 1, PPARgamma_LBD 276 residues - Formula weight is not available

1   GLYGLNLEUASNPROGLUSERALAASPLEU
2   ARGALALEUALALYSHISLEUTYRASPSER
3   TYRILELYSSERPHEPROLEUTHRLYSALA
4   LYSALAARGALAILELEUTHRGLYLYSTHR
5   THRASPLYSSERPROPHEVALILETYRASP
6   METASNSERLEUMETMETGLYGLUASPLYS
7   ILELYSPHELYSHISILETHRPROLEUGLN
8   GLUGLNSERLYSGLUVALALAILEARGILE
9   PHEGLNGLYCYSGLNPHEARGSERVALGLU
10   ALAVALGLNGLUILETHRGLUTYRALALYS
11   SERILEPROGLYPHEVALASNLEUASPLEU
12   ASNASPGLNVALTHRLEULEULYSTYRGLY
13   VALHISGLUILEILETYRTHRMETLEUALA
14   SERLEUMETASNLYSASPGLYVALLEUILE
15   SERGLUGLYGLNGLYPHEMETTHRARGGLU
16   PHELEULYSSERLEUARGLYSPROPHEGLY
17   ASPPHEMETGLUPROLYSPHEGLUPHEALA
18   VALLYSPHEASNALALEUGLULEUASPASP
19   SERASPLEUALAILEPHEILEALAVALILE
20   ILELEUSERGLYASPARGPROGLYLEULEU
21   ASNVALLYSPROILEGLUASPILEGLNASP
22   ASNLEULEUGLNALALEUGLULEUGLNLEU
23   LYSLEUASNHISPROGLUSERSERGLNLEU
24   PHEALALYSLEULEUGLNLYSMETTHRASP
25   LEUARGGLNILEVALTHRGLUHISVALGLN
26   LEULEUGLNVALILELYSLYSTHRGLUTHR
27   ASPMETSERLEUHISPROLEULEUGLNGLU
28   ILETYRLYSASPLEUTYR

Entity 2, MRL24 - C28 H24 F3 N O6 - 527.488 Da.

1   241

Samples:

sample_1: PPARgamma LBD, [U-100% 13C; U-100% 15N; U-80% 2H], 1 mM; MRL24 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D TROSY-HNCOsample_1isotropicsample_conditions_1
3D TROSY-HNCAsample_1isotropicsample_conditions_1
3D TROSY-HN(CO)CAsample_1isotropicsample_conditions_1
3D TROSY-HN(CA)CBsample_1isotropicsample_conditions_1
3D TROSY-HN(COCA)CBsample_1isotropicsample_conditions_1
3D 1H-15N TROSY-NOESY-HSQCsample_1isotropicsample_conditions_1
2D 1H-15N TROSY-HSQCsample_1isotropicsample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

  • Bruker Avance 700 MHz

Related Database Links:

BMRB 15518 17975 17977
PDB
DBJ BAA18949 BAA23354 BAA32540 BAA36485 BAD20642
EMBL CAA07224 CAA07225 CAA62152 CAA62153 CAA73032
GB AAA19971 AAA62110 AAA62277 AAA80314 AAB04028
PIR JE0279
REF NP_001019803 NP_001028032 NP_001075617 NP_001094391 NP_001106647
SP O18924 O18971 O19052 O62807 O88275
TPG DAA16769