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BMRB: 17992

2LKH

WSA minor conformation

Authors

Xu, Y., Mowrey, D., Cui, T., Perez-Aguilar, J., Saven, J., Eckenhoff, R., Tang, P.

Assembly

Nicotinic Acetylcholine Receptor

Entity

1. Nicotinic Acetylcholine Receptor (polymer, Thiol state: all free), 140 monomers, 15532.91 Da Detail

MAHHHHHHAM VIDHILKCVF DKICKIGTES VEAGRLIELS QEGGGGGGPL YFVVNVIEPC KKFSELTGLV FYLPTDSGEK MTESKSVLKS LTEKLKKIVE LIPSTSSAVP LIGKYMLFTK EFVESSIKIT EEVINTHHRS

Formula weight

15532.91 Da

Source organism

Torpedo marmorata

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.7 %, Completeness: 74.5 %, Completeness (bb): 80.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	74.5 % (1224 of 1643)	83.0 % (705 of 849)	59.3 % (389 of 656)	94.2 % (130 of 138)
Backbone	80.1 % (665 of 830)	93.0 % (266 of 286)	66.5 % (272 of 409)	94.1 % (127 of 135)
Sidechain	71.1 % (670 of 942)	78.0 % (439 of 563)	60.6 % (228 of 376)	100.0 % (3 of 3)
Aromatic	30.0 % (36 of 120)	50.0 % (30 of 60)	10.0 % (6 of 60)
Methyl	75.3 % (131 of 174)	83.9 % (73 of 87)	66.7 % (58 of 87)

1. Nicotinic Acetylcholine Receptor

MAHHHHHHAM VIDHILKCVF DKICKIGTES VEAGRLIELS QEGGGGGGPL YFVVNVIEPC KKFSELTGLV FYLPTDSGEK MTESKSVLKS LTEKLKKIVE LIPSTSSAVP LIGKYMLFTK EFVESSIKIT EEVINTHHRS

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

Protein Blocks Logo

Calculated from 15 models in PDB: 2LKH, Strand ID: A Detail

Release date

2012-01-08

Citation

NMR structure and dynamics of a designed water-soluble transmembrane domain of nicotinic acetylcholine receptor
Cui, T., Mowrey, D., Bondarenko, V., Tillman, T., Ma, D., Landrum, E., Perez-Aguilar, J., He, J., Wang, W., Saven, J.G., Eckenhoff, R.G., Tang, P., Xu, Y.
Biochim. Biophys. Acta (2012), 1818, 617-626, PubMed 22155685 , DOI 10.1016/j.bbamem.2011.11.021 , Abstract

Related entities 1. Nicotinic Acetylcholine Receptor, : 1 : 1 : 25 entities Detail

Experiments performed 7 experiments Detail

1 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

2 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

3 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

5 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

6 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

7 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	LPPG	natural abundance		2 %
3	D2O	[U-100% 2H]		10 %
4	H2O	[U-100% 2H]		90 %
5	Nicotinic_Acetylcholine_Receptor	[U-100% 2H]		0.6 mM
6	2-Mercaptoethanol	[U-100% 2H]		10 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17992_2lkh.nef
Input source #2: Coordindates	2lkh.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	Warning

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-------100
MAHHHHHHAMVIDHILKCVFDKICKIGTESVEAGRLIELSQEGGGGGGPLYFVVNVIEPCKKFSELTGLVFYLPTDSGEKMTESKSVLKSLTEKLKKIVE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAHHHHHHAMVIDHILKCVFDKICKIGTESVEAGRLIELSQEGGGGGGPLYFVVNVIEPCKKFSELTGLVFYLPTDSGEKMTESKSVLKSLTEKLKKIVE

-------110-------120-------130-------140
LIPSTSSAVPLIGKYMLFTKEFVESSIKITEEVINTHHRS
||||||||||||||||||||||||||||||||||||||||
LIPSTSSAVPLIGKYMLFTKEFVESSIKITEEVINTHHRS

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	140	0	0	100.0

Content subtype: combined_17992_2lkh.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1150		92.9 (chain: A, length: 140)
1	Distance restraints	DYANA/DIANA_distance_constraints_4	Warning	1763 (1)	noe	92.9 (chain: A, length: 140)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	64 (1)	hbond	39.3 (chain: A, length: 140)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	201 (201)	.	78.6 (chain: A, length: 140)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 92.9%
- Total number of assignments
  - ¹H chemical shifts: 689
  - ¹³C chemical shifts: 334
  - ¹⁵N chemical shifts: 127
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 92.9%
- Total number of restraints: 1747
- Weight of restraints: 1.0 (1747)
- Potential type of restraints: upper-bound-parabolic (1747)
- Range of distance target values: 2.4, 15.0 (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: DYANA/DIANA_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 39.3%
  - Total number of restraints: 64
  - Weight of restraints: 1.0 (64)
  - Potential type of restraints: upper-bound-parabolic (64)
  - Range of distance target values: 1.79, 2.68 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 78.6%
- Total number of restraints: 201
- Total number of restraints per polymer type: 201
- Weight of restraints: 1.0 (201)
- Potential type of restraints: square-well-parabolic (201)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords acetylcholine receptor, NMR, transmembrane domain