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BMRB: 18412

2LS7

High Definition Solution Structure of PED/PEA-15 Death Effector Domain

Authors

Twomey, E.C., Wei, Y.

Assembly

phosphoprotein enriched in astrocytes 15A

Entity

1. phosphoprotein enriched in astrocytes 15A (polymer), 130 monomers, 15039.91 Da Detail

MAEYGTLLQD LTNNITLEDL EQLKSACKED IPSEKSEEIT TGSAWFSFLE SHNKLDKDNL SYIEHIFEIS RRPDLLTMVV DYRTRVLKIS EEDELDTKLT RIPSAKKYKD IIRQPSEEEI IKLAPPPKKA

Formula weight

15039.91 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.2 %, Completeness: 84.1 %, Completeness (bb): 83.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.1 % (1318 of 1567)	84.6 % (697 of 824)	80.7 % (494 of 612)	96.9 % (127 of 131)
Backbone	83.2 % (637 of 766)	95.3 % (243 of 255)	70.9 % (275 of 388)	96.7 % (119 of 123)
Sidechain	85.3 % (792 of 929)	78.6 % (447 of 569)	95.7 % (337 of 352)	100.0 % (8 of 8)
Aromatic	100.0 % (82 of 82)	100.0 % (41 of 41)	100.0 % (40 of 40)	100.0 % (1 of 1)
Methyl	96.0 % (144 of 150)	96.0 % (72 of 75)	96.0 % (72 of 75)

1. pea-15

MAEYGTLLQD LTNNITLEDL EQLKSACKED IPSEKSEEIT TGSAWFSFLE SHNKLDKDNL SYIEHIFEIS RRPDLLTMVV DYRTRVLKIS EEDELDTKLT RIPSAKKYKD IIRQPSEEEI IKLAPPPKKA

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

LACS Plot; CA

Referencing offset: -0.08 ppm, Outliers: 4 Detail

LACS Plot; CB

Referencing offset: -0.08 ppm, Outliers: 4 Detail

LACS Plot; HA

Referencing offset: 0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LS7, Strand ID: A Detail

Release date

2012-08-05

Citation

High-definition NMR structure of PED/PEA-15 death effector domain reveals details of key polar side chain interactions
Twomey, E.C., Wei, Y.
Biochem. Biophys. Res. Commun. (2012), 424, 141-146, PubMed 22732408 , DOI 10.1016/j.bbrc.2012.06.091 , Abstract

Related entities 1. phosphoprotein enriched in astrocytes 15A, : 6 : 2 : 17 entities Detail

Interaction partners 1. phosphoprotein enriched in astrocytes 15A, : 13 interactors Detail

More details for 13 interactors identified by 6 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

4 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

7 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

9 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	phosphoprotein enriched in astrocytes 15A	[U-100% 13C; U-100% 15N]		1 mM
2	H2O	natural abundance		93 %
3	D2O	natural abundance		7 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18412_2ls7.nef
Input source #2: Coordindates	2ls7.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

--------10--------20--------30--------40--------50--------60--------70--------80--------90--
MAEYGTLLQDLTNNITLEDLEQLKSACKEDIPSEKSEEITTGSAWFSFLESHNKLDKDNLSYIEHIFEISRRPDLLTMVVDYRTRVLKISEE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAEYGTLLQDLTNNITLEDLEQLKSACKEDIPSEKSEEITTGSAWFSFLESHNKLDKDNLSYIEHIFEISRRPDLLTMVVDYRTRVLKISEE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	92	0	0	100.0

Content subtype: combined_18412_2ls7.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Error	1292		No information
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	3319 (1)	noe	97.8 (chain: A, length: 92)
2	Distance restraints	CNS/XPLOR_distance_constraints_8	OK	86 (1)	hbond	69.6 (chain: A, length: 92)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_7	OK	230 (230)	.	97.8 (chain: A, length: 92)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	63 (63)	.	68.5 (chain: A, length: 92)
2	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	63 (63)	.	68.5 (chain: A, length: 92)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Error

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 97.8%
- Total number of restraints: 3319
- Weight of restraints: 1.0 (3319)
- Potential type of restraints: square-well-parabolic (3319)
- Range of distance target values: 2.25, 4.4 (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_8
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 69.6%
  - Total number of restraints: 86
  - Weight of restraints: 1.0 (86)
  - Potential type of restraints: square-well-parabolic (86)
  - Range of distance target values: 2.0, 2.95 (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_7
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 97.8%
- Total number of restraints: 230
- Total number of restraints per polymer type: 230
- Weight of restraints: 1.0 (230)
- Potential type of restraints: square-well-parabolic (230)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 68.5%
- Total number of restraints: 63
- Potential type of restraints: square-well-parabolic (63)
- Range of observed RDC values: -22.5, 16.0 (Hz)
- Histogram of observed RDC values
- RDC restraints per residue
  - Chain_ID: A
    None
- Saveframe: CNS/XPLOR_dipolar_coupling_5
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 68.5%
  - Total number of restraints: 63
  - Potential type of restraints: square-well-parabolic (63)
  - Range of observed RDC values: -6.5, 13.0 (Hz)
  - Histogram of observed RDC values
  - RDC restraints per residue
    - Chain_ID: A
      None

Keywords death domain superfamily, death effector domain, six helix bundle