BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	65.0 % (277 of 426)	86.7 % (196 of 226)	32.7 % (54 of 165)	77.1 % (27 of 35)
Backbone	73.4 % (157 of 214)	97.4 % (76 of 78)	53.5 % (54 of 101)	77.1 % (27 of 35)
Sidechain	59.3 % (143 of 241)	81.1 % (120 of 148)	24.7 % (23 of 93)
Aromatic	40.0 % (4 of 10)	80.0 % (4 of 5)	0.0 % (0 of 5)
Methyl	60.4 % (29 of 48)	100.0 % (24 of 24)	20.8 % (5 of 24)

1. cecropin GK

GGLKKLGKKL EGAGKRVFKA SEKALPVVVG IKAIGK

Show sample condition

Sample #1

Solvent system 50%H2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	cecropin GK	natural abundance	0.784 mM
2	Na phosphate	natural abundance	5.00 mM
3	K phosphate	natural abundance	0.88 mM
4	NaCl	natural abundance	68.50 mM
5	KCl	natural abundance	1.35 mM

Sample #2

Solvent system 50%D2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
6	cecropin GK	natural abundance	0.784 mM
7	Na phosphate	natural abundance	5.00 mM
8	K phosphate	natural abundance	0.88 mM
9	NaCl	natural abundance	68.50 mM
10	KCl	natural abundance	1.35 mM

Protein Blocks Logo

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

Release date

2015-01-25

Citation

Aedesin: structure and antimicrobial activity against multidrug resistant bacterial strains
Godreuil, S., Leban, N., Padilla, A., Hamel, R., Luplertlop, N., Chauffour, A., Vittecoq, M., Hoh, F., Thomas, F., Sougakoff, W., Lionne, C., Yssel, H., Misse, D.
PLoS One (2014), 9, e105441-e105441, PubMed 25162372 , DOI 10.1371/journal.pone.0105441 , Abstract

Related entities 1. GK cecropin-like peptide, : 1 : 16 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-1H NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 50%H2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	cecropin GK	natural abundance	0.784 mM
2	Na phosphate	natural abundance	5.00 mM
3	K phosphate	natural abundance	0.88 mM
4	NaCl	natural abundance	68.50 mM
5	KCl	natural abundance	1.35 mM

2 2D 1H-1H TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 50%H2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	cecropin GK	natural abundance	0.784 mM
2	Na phosphate	natural abundance	5.00 mM
3	K phosphate	natural abundance	0.88 mM
4	NaCl	natural abundance	68.50 mM
5	KCl	natural abundance	1.35 mM

3 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 50%H2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	cecropin GK	natural abundance	0.784 mM
2	Na phosphate	natural abundance	5.00 mM
3	K phosphate	natural abundance	0.88 mM
4	NaCl	natural abundance	68.50 mM
5	KCl	natural abundance	1.35 mM

4 2D 1H-1H NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 50%H2O/50%TFE, Pressure 1 atm, Temperature 302 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	cecropin GK	natural abundance	0.784 mM
2	Na phosphate	natural abundance	5.00 mM
3	K phosphate	natural abundance	0.88 mM
4	NaCl	natural abundance	68.50 mM
5	KCl	natural abundance	1.35 mM

5 2D 1H-13C HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 50%D2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
6	cecropin GK	natural abundance	0.784 mM
7	Na phosphate	natural abundance	5.00 mM
8	K phosphate	natural abundance	0.88 mM
9	NaCl	natural abundance	68.50 mM
10	KCl	natural abundance	1.35 mM

6 2D 1H-1H TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 50%D2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
6	cecropin GK	natural abundance	0.784 mM
7	Na phosphate	natural abundance	5.00 mM
8	K phosphate	natural abundance	0.88 mM
9	NaCl	natural abundance	68.50 mM
10	KCl	natural abundance	1.35 mM

7 2D 1H-1H NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 50%D2O/50%TFE, Pressure 1 atm, Temperature 283 K, pH 7.4

#	Name	Isotope labeling	Concentration
6	cecropin GK	natural abundance	0.784 mM
7	Na phosphate	natural abundance	5.00 mM
8	K phosphate	natural abundance	0.88 mM
9	NaCl	natural abundance	68.50 mM
10	KCl	natural abundance	1.35 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19859_2mmm.nef
Input source #2: Coordindates	2mmm.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

---30--------40--------50--------60-
GGLKKLGKKLEGAGKRVFKASEKALPVVVGIKAIGK
||||||||||||||||||||||||||||||||||||
GGLKKLGKKLEGAGKRVFKASEKALPVVVGIKAIGK
--------10--------20--------30------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	36	0	0	100.0

Content subtype: combined_19859_2mmm.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	276		100.0 (chain: A, length: 36)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	341 (1)	noe	100.0 (chain: A, length: 36)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	92 (1)	noe	77.8 (chain: A, length: 36)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	52 (52)	.	86.1 (chain: A, length: 36)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 196
  - ¹³C chemical shifts: 53
  - ¹⁵N chemical shifts: 27
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	226	196	86.7
¹³C chemical shifts	165	53	32.1
¹⁵N chemical shifts	36	27	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	78	76	97.4
¹³C chemical shifts	72	30	41.7
¹⁵N chemical shifts	35	27	77.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	148	120	81.1
¹³C chemical shifts	93	23	24.7
¹⁵N chemical shifts	1	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	24	100.0
¹³C chemical shifts	24	4	16.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	4	80.0
¹³C chemical shifts	5	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 100.0%
- Total number of restraints: 341
- Weight of restraints: 1.0 (341)
- Potential type of restraints: square-well-parabolic (341)
- Range of distance target values: 2.3, 4.95 (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_4
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 77.8%
  - Total number of restraints: 92
  - Weight of restraints: 1.0 (92)
  - Potential type of restraints: square-well-parabolic (92)
  - Range of distance target values: 2.7, 4.35 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 86.1%
- Total number of restraints: 52
- Total number of restraints per polymer type: 52
- Weight of restraints: 1.0 (52)
- Potential type of restraints: square-well-parabolic (52)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Aedes aegypti, antimicrobial peptide, Chikungunya, Dengue Virus

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Found 1 Document (0.53 seconds)

BMRB: 19859

Sample #1

Sample #2

Related entities 1. GK cecropin-like peptide, : 1 : 16 entities Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 5 contents Detail