BMRBj - BMREntryMaster

Found 1 Document (0.797 seconds)

BMRB: 17975

6DGQ

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: 96.4 %, Completeness: 42.4 %, Completeness (bb): 78.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	42.4 % (1429 of 3368)	22.0 % (387 of 1757)	59.9 % (791 of 1320)	86.3 % (251 of 291)
Backbone	78.4 % (1281 of 1634)	50.5 % (279 of 553)	92.3 % (753 of 816)	94.0 % (249 of 265)
Sidechain	19.6 % (392 of 1998)	9.0 % (108 of 1204)	36.7 % (282 of 768)	7.7 % (2 of 26)
Aromatic	2.5 % (6 of 238)	3.4 % (4 of 119)	1.7 % (2 of 119)
Methyl	12.7 % (45 of 354)	7.9 % (14 of 177)	17.5 % (31 of 177)

1. PPARgamma LBD

Show sample condition

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	PPARgamma LBD	[U-100% 13C; U-100% 15N; U-80% 2H]		1 mM
2	rosiglitazone	natural abundance		1 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.7 ppm	na	indirect	0.2514495
¹H	water	protons	4.7 ppm	internal	direct	1.0
¹⁵N	water	protons	4.7 ppm	na	indirect	0.1013291

Referencing offset: 0.63 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.7 ppm	na	indirect	0.2514495
¹H	water	protons	4.7 ppm	internal	direct	1.0
¹⁵N	water	protons	4.7 ppm	na	indirect	0.1013291

Referencing offset: 0.63 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.7 ppm	na	indirect	0.2514495
¹H	water	protons	4.7 ppm	internal	direct	1.0
¹⁵N	water	protons	4.7 ppm	na	indirect	0.1013291

Referencing offset: -0.26 ppm, Outliers: 2 Detail

Release date

2012-01-17

Citation

Ligand and receptor dynamics contribute to the mechanism of graded PPARγ 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 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 17976 released on 2012-01-17
    Title PPARgamma LBD complexed with MRL24
  BMRB: 17977 released on 2012-01-17
    Title PPARgamma LBD complexed with MRL20

Related entities 1. PPARgamma LBD, : 1 : 10 : 1 : 92 : 34 entities Detail

Interaction partners 1. PPARgamma LBD, : 32 interactors Detail

More details for 32 interactors identified by 13 citations

Experiments performed 7 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr17975_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr17975_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1240		95.3 (chain: 1, length: 276)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 276, Sequence coverage: 95.3%
- Total number of assignments
  - ¹³C chemical shifts: 750
  - ¹H chemical shifts: 245
  - ¹⁵N chemical shifts: 245
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	186	15	8.1
¹H chemical shifts	186	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1320	750	56.8
¹H chemical shifts	1757	245	13.9
¹⁵N chemical shifts	299	245	81.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	552	507	91.8
¹H chemical shifts	553	245	44.3
¹⁵N chemical shifts	265	245	92.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	768	243	31.6
¹H chemical shifts	1204	0	0.0
¹⁵N chemical shifts	34	0	0.0

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Found 1 Document (0.797 seconds)

BMRB: 17975

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. PPARgamma LBD, : 1 : 10 : 1 : 92 : 34 entities Detail

Interaction partners 1. PPARgamma LBD, : 32 interactors Detail

Experiments performed 7 experiments Detail

Instrument

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Chemical shift validation 4 contents Detail