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BMRB: 15939

2K86

Solution Structure of FOXO3a Forkhead domain

Authors

Wang, F., Marshall, C.B., Li, G., Plevin, M.J., Ikura, M.

Assembly

FOXO3a

Entity

1. FOXO3a (polymer, Thiol state: all free), 103 monomers, 11685.98 Da Detail

GSSSRRNAWG NLSYADLITR AIESSPDKRL TLSQIYEWMV RCVPYFKDKG DSNSSAGWKN SIRHNLSLHS RFMRVQNEGT GKSSWWIINP DGGKSGKAPR RRA

Formula weight

11685.98 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.0 %, Completeness: 83.6 %, Completeness (bb): 95.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (1007 of 1204)	83.3 % (529 of 635)	84.0 % (383 of 456)	84.1 % (95 of 113)
Backbone	95.1 % (580 of 610)	95.3 % (201 of 211)	95.0 % (285 of 300)	94.9 % (94 of 99)
Sidechain	75.3 % (518 of 688)	77.4 % (328 of 424)	75.6 % (189 of 250)	7.1 % (1 of 14)
Aromatic	8.9 % (10 of 112)	14.3 % (8 of 56)	3.9 % (2 of 51)	0.0 % (0 of 5)
Methyl	100.0 % (78 of 78)	100.0 % (39 of 39)	100.0 % (39 of 39)

1. FOXO3a

GSSSRRNAWG NLSYADLITR AIESSPDKRL TLSQIYEWMV RCVPYFKDKG DSNSSAGWKN SIRHNLSLHS RFMRVQNEGT GKSSWWIINP DGGKSGKAPR RRA

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		20 mM
6	potassium chloride	natural abundance		50 mM
7	DTT	natural abundance		2 mM
8	sodium azide	natural abundance		0.5 mM

LACS Plot; CA

Referencing offset: 0.09 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: 0.09 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.16 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K86, Strand ID: A Detail

Release date

2009-02-15

Citation

Biochemical and structural characterization of an intramolecular interaction in FOXO3a and its binding with p53
Wang, F., Marshall, C.B., Yamamoto, K., Li, G., Plevin, M.J., You, H., Mak, T.W., Ikura, M.
J. Mol. Biol. (2008), 384, 590-603, PubMed 18824006 , DOI 10.1016/j.jmb.2008.09.025 , Abstract

Related entities 1. FOXO3a, : 1 : 6 : 145 entities Detail

Interaction partners 1. FOXO3a, : 37 interactors Detail

More details for 37 interactors identified by 22 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

2 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

4 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

6 3D H(CCO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	potassium chloride	natural abundance		50 mM
3	DTT	natural abundance		2 mM
4	sodium azide	natural abundance		0.5 mM

8 3D 1H-13C NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		20 mM
6	potassium chloride	natural abundance		50 mM
7	DTT	natural abundance		2 mM
8	sodium azide	natural abundance		0.5 mM

9 2D 1H-13C HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		20 mM
6	potassium chloride	natural abundance		50 mM
7	DTT	natural abundance		2 mM
8	sodium azide	natural abundance		0.5 mM

10 3D HCCH-TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
5	sodium phosphate	natural abundance		20 mM
6	potassium chloride	natural abundance		50 mM
7	DTT	natural abundance		2 mM
8	sodium azide	natural abundance		0.5 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15939_2k86.nef
Input source #2: Coordindates	2k86.cif
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	Error

Disulfide bonds

None

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-0-------160-------170-------180-------190-------200-------210-------220-------230-------240-------2
GSSSRRNAWGNLSYADLITRAIESSPDKRLTLSQIYEWMVRCVPYFKDKGDSNSSAGWKNSIRHNLSLHSRFMRVQNEGTGKSSWWIINPDGGKSGKAPR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSSSRRNAWGNLSYADLITRAIESSPDKRLTLSQIYEWMVRCVPYFKDKGDSNSSAGWKNSIRHNLSLHSRFMRVQNEGTGKSSWWIINPDGGKSGKAPR
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

50-
RRA
|||
RRA
---

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	103	0	0	100.0

Content subtype: combined_15939_2k86.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Error	978		No information
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	2973 (1)	noe	96.1 (chain: A, length: 103)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	46 (1)	hbond	32.0 (chain: A, length: 103)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	91 (91)	.	61.2 (chain: A, length: 103)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Error

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 96.1%
- Total number of restraints: 2973
- Weight of restraints: 1.0 (2973)
- Potential type of restraints: square-well-parabolic (2973)
- Range of distance target values: 1.18, 3.25 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 32.0%
  - Total number of restraints: 46
  - Weight of restraints: 1.0 (46)
  - Potential type of restraints: square-well-parabolic (46)
  - Range of distance target values: 1.0, 1.5 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 61.2%
- Total number of restraints: 91
- Total number of restraints per polymer type: 91
- Weight of restraints: 1.0 (91)
- Potential type of restraints: square-well-parabolic (91)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords DNA binding domain, Forkhead, Winged-helix