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BMRB: 25400

2N93

Solution structure of firefly light organ fatty acid binding protein (lcFABP)

Authors

Tseng, K., Lyu, P.

Assembly

lcFABP

Entity

1. lcFABP (polymer, Thiol state: unknown), 130 monomers, 14434.40 Da Detail

MVQLAGTYKL EKNENFEEYL AALGVPQDSI KKANSPGVVY EIIVNGNKFT FKSSSGMNST LIVNEEVEEV LGTVNMNIKS FTKLEGSKLV VNSELPDGRK GTRTYEFCDK GFVLTMCAGD MVAKRYFIRT

Formula weight

14434.4 Da

Source organism

Abscondita cerata

Exptl. method

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.0 %, Completeness (bb): 99.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.0 % (1366 of 1517)	90.3 % (711 of 787)	87.6 % (518 of 591)	98.6 % (137 of 139)
Backbone	99.2 % (768 of 774)	98.5 % (264 of 268)	100.0 % (379 of 379)	98.4 % (125 of 127)
Sidechain	83.3 % (718 of 862)	86.3 % (448 of 519)	77.9 % (258 of 331)	100.0 % (12 of 12)
Aromatic	18.2 % (20 of 110)	29.1 % (16 of 55)	7.3 % (4 of 55)
Methyl	90.4 % (132 of 146)	94.5 % (69 of 73)	86.3 % (63 of 73)

1. lcFABP

MVQLAGTYKL EKNENFEEYL AALGVPQDSI KKANSPGVVY EIIVNGNKFT FKSSSGMNST LIVNEEVEEV LGTVNMNIKS FTKLEGSKLV VNSELPDGRK GTRTYEFCDK GFVLTMCAGD MVAKRYFIRT

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

LACS Plot; CA

Referencing offset: -0.16 ppm, Outliers: 4 Detail

LACS Plot; CB

Referencing offset: -0.16 ppm, Outliers: 4 Detail

LACS Plot; HA

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.4 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2N93, Strand ID: A Detail

Release date

2016-01-18

Citation

¹H, ¹⁵N and ¹³C resonance assignments of light organ-associated fatty acid-binding protein of Taiwanese fireflies
Tseng, K., Lee, Y., Chen, Y., Lyu, P.
Biomol. NMR Assign. (2015), 10, 71-74, PubMed 26373428 , DOI 10.1007/s12104-015-9640-0 , Abstract

Related entities 1. lcFABP, : 1 : 227 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

2 3D HNCACB

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

3 3D CBCA(CO)NH

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

4 3D HNCA

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

5 3D HN(CO)CA

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

6 3D HNCO

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

7 3D CC(CO)NH

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

8 3D H(CCO)NH

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

9 2D 1H-13C HSQC

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

10 3D HCCH-TOCSY

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

11 3D HCCH-COSY

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

12 3D 1H-15N NOESY

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

13 3D 1H-13C NOESY aliphatic

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

14 3D HBHA(CO)NH

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

15 3D HN(CA)CO

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Type	Concentration
1	lcFABP	[U-98% 13C; U-98% 15N]		0.9 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %
5	L-Arg	natural abundance		50 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25400_2n93.nef
Input source #2: Coordindates	2n93.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
MVQLAGTYKLEKNENFEEYLAALGVPQDSIKKANSPGVVYEIIVNGNKFTFKSSSGMNSTLIVNEEVEEVLGTVNMNIKSFTKLEGSKLVVNSELPDGRK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MVQLAGTYKLEKNENFEEYLAALGVPQDSIKKANSPGVVYEIIVNGNKFTFKSSSGMNSTLIVNEEVEEVLGTVNMNIKSFTKLEGSKLVVNSELPDGRK

-------110-------120-------130
GTRTYEFCDKGFVLTMCAGDMVAKRYFIRT
||||||||||||||||||||||||||||||
GTRTYEFCDKGFVLTMCAGDMVAKRYFIRT

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	130	0	0	100.0

Content subtype: combined_25400_2n93.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1361		100.0 (chain: A, length: 130)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	3121 (1)	noe	100.0 (chain: A, length: 130)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	64 (1)	hbond	39.2 (chain: A, length: 130)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	232 (232)	.	100.0 (chain: A, length: 130)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 713
  - ¹³C chemical shifts: 512
  - ¹⁵N chemical shifts: 136
- 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: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 100.0%
- Total number of restraints: 2950
- Weight of restraints: 1.0 (2950)
- Potential type of restraints: square-well-parabolic (2950)
- Range of distance target values: 1.7, 3.9 (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: 130, Sequence coverage: 39.2%
  - Total number of restraints: 64
  - Weight of restraints: 1.0 (64)
  - Potential type of restraints: square-well-parabolic (64)
  - Range of distance target values: 2.25, 2.85 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 100.0%
- Total number of restraints: 232
- Total number of restraints per polymer type: 232
- Weight of restraints: 1.0 (232)
- Potential type of restraints: square-well-parabolic (232)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A