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Found 1 Document (0.473 seconds)

BMRB: 30618

6PIP

NMR Solution structure of native tachyplesin III peptide

Authors

Harvey, P.J., Troeira Henriques, S., Vernen, F.

Assembly

Tachyplesin-3

Entity

1. Tachyplesin-3 (polymer, Thiol state: all disulfide bound), 18 monomers, 2238.752 Da Detail

KWCFRVCYRG ICYRKCRX

Formula weight

2238.752 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS16:SG
2	disulfide	sing	1:CYS7:SG	1:CYS12:SG

Source organism

Tachypleus gigas

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.4 %, Completeness: 76.2 %, Completeness (bb): 77.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	76.2 % (173 of 227)	90.2 % (110 of 122)	57.5 % (50 of 87)	72.2 % (13 of 18)
Backbone	77.5 % (79 of 102)	94.3 % (33 of 35)	66.0 % (33 of 50)	76.5 % (13 of 17)
Sidechain	78.0 % (110 of 141)	88.5 % (77 of 87)	62.3 % (33 of 53)	0.0 % (0 of 1)
Aromatic	39.5 % (15 of 38)	78.9 % (15 of 19)	0.0 % (0 of 18)	0.0 % (0 of 1)
Methyl	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)

1. entity 1

KWCFRVCYRG ICYRKCRX

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1.0 mg/mL tachyplesin III, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	tachyplesin III	natural abundance		1.0 mg/mL

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1.0 mg/mL tachyplesin III, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	tachyplesin III	natural abundance		1.0 mg/mL

Protein Blocks Logo

Calculated from 20 models in PDB: 6PI3, Strand ID: A Detail

Release date

2019-07-17

Citation

Characterization of Tachyplesin Peptides and Their Cyclized Analogues to Improve Antimicrobial and Anticancer Properties
Vernen, F., Harvey, P.J., Dias, S.A., Veiga, A.S., Huang, Y.H., Craik, D.J., Lawrence, N., Troeira Henriques, S.
Int. J. Mol. Sci. (2019), 20, E4184-E4184, PubMed 31455019 , DOI 10.3390/ijms20174184 , Abstract

Entries sharing articles BMRB: 4 entries Detail

  BMRB: 30617 released on 2019-08-01
    Title NMR Solution structure of native tachyplesin II peptide
  BMRB: 30619 released on 2019-08-01
    Title NMR Solution structure of cyclic tachyplesin I
  BMRB: 30620 released on 2019-08-01
    Title NMR Solution structure of cyclic tachyplesin II
  BMRB: 30621 released on 2019-08-01
    Title NMR Solution structure of cyclic tachyplesin III

Related entities 1. Tachyplesin-3, : 1 : 2 : 17 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30618_3.str
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	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:CYS:SG	1:16:CYS:SG	oxidized, CA 55.434, CB 48.399 ppm	oxidized, CA 55.155, CB 47.536 ppm	n/a
1:7:CYS:SG	1:12:CYS:SG	oxidized, CA 55.193, CB 48.614 ppm	oxidized, CA 55.151, CB 47.576 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr30618_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	181		94.4 (chain: 1, length: 18)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 94.4%
- Total number of assignments
  - ¹H chemical shifts: 118
  - ¹³C chemical shifts: 50
  - ¹⁵N chemical shifts: 13
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	124	110	88.7
¹³C chemical shifts	87	50	57.5
¹⁵N chemical shifts	23	13	56.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	33	94.3
¹³C chemical shifts	34	17	50.0
¹⁵N chemical shifts	18	13	72.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	89	77	86.5
¹³C chemical shifts	53	33	62.3
¹⁵N chemical shifts	5	0	0.0

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	19	15	78.9
¹³C chemical shifts	18	0	0.0
¹⁵N chemical shifts	1	0	0.0

Keywords ANTIMICROBIAL PROTEIN, defense peptide

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Found 1 Document (0.473 seconds)

BMRB: 30618

Sample #1

Sample #2

Entries sharing articles BMRB: 4 entries Detail

Related entities 1. Tachyplesin-3, : 1 : 2 : 17 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 3 contents Detail