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Found 1 Document (0.535 seconds)

BMRB: 30420

6CKF

Structure of a new ShKT peptide from the sea anemone Oulactis sp: OspTx2a-p2

Authors

Sunanda, P., Krishnarjuna, B., Norton, R.S.

Assembly

OspTx2a-p2

Entity

1. OspTx2a-p2 (polymer), 36 monomers, 3794.368 Da Detail

ACKDVFPAAT CRHAKSVGNC SSEKYKRNCA ITCGAC

Formula weight

3794.368 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS36:SG
2	disulfide	sing	1:CYS11:SG	1:CYS29:SG
3	disulfide	sing	1:CYS20:SG	1:CYS33:SG

Source organism

Oulactis

Exptl. method

solution NMR

Refine. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.7 %, Completeness (bb): 98.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	98.7 % (229 of 232)	99.0 % (193 of 195)	97.3 % (36 of 37)
Backbone	98.1 % (106 of 108)	98.6 % (72 of 73)	97.1 % (34 of 35)
Sidechain	99.2 % (123 of 124)	99.2 % (121 of 122)	100.0 % (2 of 2)
Aromatic	90.9 % (10 of 11)	90.9 % (10 of 11)
Methyl	100.0 % (14 of 14)	100.0 % (14 of 14)

1. entity 1

ACKDVFPAAT CRHAKSVGNC SSEKYKRNCA ITCGAC

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5, Details 1 mM OspTx2a-p2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OspTx2a-p2	natural abundance		1 mM

Protein Blocks Logo

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

Release date

2018-03-26

Citation

Synthesis, folding, structure and activity of a predicted peptide from the sea anemone Oulactis sp. with an ShKT fold
Sunanda, P., Krishnarjuna, B., Peigneur, S., Mitchell, M.L., Estrada, R., Villegas-Moreno, J., Pennington, M.W., Tytgat, J., Norton, R.S.
Toxicon. (2018), 150, 50-59, PubMed 29772211 , DOI 10.1016/j.toxicon.2018.05.006 , Abstract

Related entities 1. OspTx2a-p2, : 1 : 1 : 24 entities Detail

Experiments performed 6 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Dihedral angle restraints	combined_30420_6ckf.nef
Input source #2: Coordindates	6ckf.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:36:CYS:SG	unknown	unknown	2.022
A:11:CYS:SG	A:29:CYS:SG	unknown	unknown	1.952
A:20:CYS:SG	A:33:CYS:SG	unknown	unknown	1.99

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------
ACKDVFPAATCRHAKSVGNCSSEKYKRNCAITCGAC
||||||||||||||||||||||||||||||||||||
ACKDVFPAATCRHAKSVGNCSSEKYKRNCAITCGAC

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_30420_6ckf.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	234		100.0 (chain: A, length: 36)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	15 (15)	.	47.2 (chain: A, length: 36)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 196
  - ¹⁵N chemical shifts: 38
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
15	LYS	HZ1	7.598
15	LYS	HZ2	7.598
15	LYS	HZ3	7.598

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	195	193	99.0
¹⁵N chemical shifts	39	38	97.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	72	98.6
¹⁵N chemical shifts	35	34	97.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	122	121	99.2
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	14	14	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	10	90.9

Covalent bonds

Saveframe: assembly
- Status: OK

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 47.2%
- Total number of restraints: 15
- Total number of restraints per polymer type: 15
- Weight of restraints: 1.0 (15)
- Potential type of restraints: square-well-parabolic (15)
- Dihedral angle restraints per residue

Keywords OspTx2a; cysteine-rich peptide; NMR spectroscopy; structure; isomers; KV channel, TOXIN

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Found 1 Document (0.535 seconds)

BMRB: 30420

Sample

Related entities 1. OspTx2a-p2, : 1 : 1 : 24 entities Detail

Experiments performed 6 experiments Detail

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NMR combined restraints 3 contents Detail