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BMRB: 18440

2LSQ

Analog of the fragment 197-221 of 1- adrenoreceptor

Authors

Bushuev, V.N., Zykov, K.A., Bespalova, Z.D., Bibilashvili, R.SH., Efremov, E.E., Golitsyn, S.P., Kaznacheeva, L.I., Kuzhetsova, T.V., Levashov, P.S., Masenko, V.P., Mironova, N.A., Molokoedov, F.S., Rutkevich, P.N., Rvacheva, A.V., Sharf, T.V., Sidorova, M.V., Vlasik, T.N., Yanushevskaya, E.V.

Assembly

Analog of the fragment 197-221 of 1- adrenoreceptor

Entity

1. Analog of the fragment 197-221 of 1- adrenoreceptor (polymer, Thiol state: all disulfide bound), 25 monomers, 2936.201 Da Detail

NCWRAESDEA RRCYNDPKCS DSVCK

Formula weight

2936.201 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS24:SG
2	disulfide	sing	1:CYS13:SG	1:CYS19:SG

Source organism

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.0 %, Completeness: 81.1 %, Completeness (bb): 73.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	81.1 % (202 of 249)	94.6 % (139 of 147)	61.8 % (63 of 102)
Backbone	73.4 % (91 of 124)	93.9 % (46 of 49)	60.0 % (45 of 75)
Sidechain	89.3 % (134 of 150)	94.9 % (93 of 98)	78.8 % (41 of 52)
Aromatic	52.6 % (10 of 19)	100.0 % (10 of 10)	0.0 % (0 of 9)
Methyl	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)

1. entity

NCWRAESDEA RRCYNDPKCS DSVCK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		2 mM
2	sodium azide	natural abundance		1 mM
3	sodium acetate	[U-100% 2H]		20 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	entity	natural abundance		2 mM
7	sodium azide	natural abundance		1 mM
8	sodium acetate	[U-100% 2H]		20 mM
9	D2O	natural abundance		100 %

Protein Blocks Logo

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

Release date

2013-05-02

Related entities 1. Analog of the fragment 197-221 of 1- adrenoreceptor, : 1 : 37 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-13C HSQC aliphatic

Instrument

Bruker DPX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	entity	natural abundance		2 mM
7	sodium azide	natural abundance		1 mM
8	sodium acetate	[U-100% 2H]		20 mM
9	D2O	natural abundance		100 %

2 2D 1H-13C HSQC aromatic

Instrument

Bruker DPX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	entity	natural abundance		2 mM
7	sodium azide	natural abundance		1 mM
8	sodium acetate	[U-100% 2H]		20 mM
9	D2O	natural abundance		100 %

3 2D DQF-COSY

Instrument

Bruker DPX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	entity	natural abundance		2 mM
7	sodium azide	natural abundance		1 mM
8	sodium acetate	[U-100% 2H]		20 mM
9	D2O	natural abundance		100 %

4 2D 1H-1H NOESY

Instrument

Bruker DPX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	entity	natural abundance		2 mM
7	sodium azide	natural abundance		1 mM
8	sodium acetate	[U-100% 2H]		20 mM
9	D2O	natural abundance		100 %

5 2D 1H-1H TOCSY

Instrument

Bruker DPX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	entity	natural abundance		2 mM
7	sodium azide	natural abundance		1 mM
8	sodium acetate	[U-100% 2H]		20 mM
9	D2O	natural abundance		100 %

6 2D 1H-1H NOESY

Instrument

Bruker DPX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		2 mM
2	sodium azide	natural abundance		1 mM
3	sodium acetate	[U-100% 2H]		20 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

7 2D 1H-1H TOCSY

Instrument

Bruker DPX - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		2 mM
2	sodium azide	natural abundance		1 mM
3	sodium acetate	[U-100% 2H]		20 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18440_2lsq.nef
Input source #2: Coordindates	2lsq.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:2:CYS:SG	A:24:CYS:SG	oxidized, CB 40.326 ppm	oxidized, CA 52.441, CB 38.017 ppm	2.107
A:13:CYS:SG	A:19:CYS:SG	oxidized, CA 54.573, CB 38.616 ppm	oxidized, CA 54.152, CB 41.021 ppm	2.108

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-----
NCWRAESDEARRCYNDPKCSDSVCK
|||||||||||||||||||||||||
NCWRAESDEARRCYNDPKCSDSVCK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	25	0	0	100.0

Content subtype: combined_18440_2lsq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	202		96.0 (chain: A, length: 25)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	206 (1)	noe	96.0 (chain: A, length: 25)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	6 (1)	undefined	16.0 (chain: A, length: 25)
3	Distance restraints	DYANA/DIANA_distance_constraints_6	Warning	6 (1)	undefined	16.0 (chain: A, length: 25)
4	Distance restraints	DYANA/DIANA_distance_constraints_5	Warning	3 (1)	noe	16.0 (chain: A, length: 25)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	Warning	479 (474)	.	100.0 (chain: A, length: 25)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 96.0%
- Total number of assignments
  - ¹H chemical shifts: 139
  - ¹³C chemical shifts: 63
- 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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 96.0%
- Total number of restraints: 206
- Weight of restraints: 1.0 (206)
- Potential type of restraints: upper-bound-parabolic (206)
- Range of distance target values: 0.0, 5.5 (Å)
- Histogram of 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: undefined
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 16.0%
  - Total number of restraints: 6
  - Weight of restraints: 1.0 (6)
  - Potential type of restraints: upper-bound-parabolic (6)
  - Range of distance target values: 2.1, 3.1 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map
  - Saveframe: DYANA/DIANA_distance_constraints_6
    - Status: Warning
    - Experiment type: undefined
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 16.0%
    - Total number of restraints: 6
    - Weight of restraints: 1.0 (6)
    - Potential type of restraints: upper-bound-parabolic (6)
    - Range of distance target values: 2.0, 3.0 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
    - Distance restraints on contact map
    - Saveframe: DYANA/DIANA_distance_constraints_5
      - Status: Warning
      - Experiment type: noe
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 16.0%
      - Total number of restraints: 3
        Long range restraints, | i - j | >= 5 : 3
      - Weight of restraints: 1.0 (3)
        Long range restraints, | i - j | >= 5 : 1.0 (3)
      - Potential type of restraints: upper-bound-parabolic (3)
        Long range restraints, | i - j | >= 5 : upper-bound-parabolic (3)
      - Range of distance target values: 3.5, 3.5 (Å)
      - Distance restraints per residue
        Chain_ID: A
      - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_4
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 100.0%
- Total number of restraints: 474
- Total number of restraints per polymer type: 474
- Weight of restraints: 1.0 (474)
- Potential type of restraints: square-well-parabolic (474)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords 1-adrenoreceptor, NMR