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Found 1 Document (0.56 seconds)

BMRB: 25804

2N7F

muO-conotoxin MfVIA

Authors

Schroeder, C.I., Mobli, M.

Assembly

muO-conotoxin MfVIA

Entity

1. muO-conotoxin MfVIA (polymer), 32 monomers, 3654.388 Da Detail

RDCQEKWEYC IVPILGFVYC CPGLICGPFV CV

Formula weight

3654.388 Da

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.9 %, Completeness: 80.8 %, Completeness (bb): 73.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.8 % (307 of 380)	94.9 % (186 of 196)	65.4 % (100 of 153)	67.7 % (21 of 31)
Backbone	73.1 % (136 of 186)	95.3 % (61 of 64)	59.1 % (55 of 93)	69.0 % (20 of 29)
Sidechain	89.2 % (199 of 223)	94.7 % (125 of 132)	82.0 % (73 of 89)	50.0 % (1 of 2)
Aromatic	70.8 % (34 of 48)	91.7 % (22 of 24)	47.8 % (11 of 23)	100.0 % (1 of 1)
Methyl	88.9 % (32 of 36)	88.9 % (16 of 18)	88.9 % (16 of 18)

1. entity

RDCQEKWEYC IVPILGFVYC CPGLICGPFV CV

Show sample condition

Sample

Solvent system 70%H2O/30%CD3CN, Pressure 1 atm, Temperature 298 K

#	Name	Isotope labeling	Concentration
1	MfVIA	natural abundance	10 mM
2	H2O	natural abundance	70 %
3	CD3CN	natural abundance	30 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2N7F, Strand ID: A Detail

Release date

2016-04-03

Citation

Development of a μO-conotoxin Analogue with Improved Lipid Membrane Interactions and Potency for the Analgesic Target NaV1.8
Deuis, J.R., Henriques, S.T., Dekan, Z., Inserra, M.C., Craik, D.J., Lewis, R.J., Alewood, P.F., Mobli, M., Schroeder, C.I., Vetter, I.
J. Biol. Chem. (2016), 291, 11829-11842, PubMed 27026701 , DOI 10.1074/jbc.M116.721662 , Abstract

Related entities 1. muO-conotoxin MfVIA, : 1 : 14 entities Detail

Experiments performed 5 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25804_2n7f.nef
Input source #2: Coordindates	2n7f.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:3:CYS:SG	A:21:CYS:SG	oxidized, CA 53.912, CB 43.345 ppm	oxidized, CA 53.306, CB 37.726 ppm	2.029
A:10:CYS:SG	A:26:CYS:SG	oxidized, CA 54.821, CB 40.569 ppm	oxidized, CA 55.914, CB 39.778 ppm	2.032
A:20:CYS:SG	A:31:CYS:SG	oxidized, CA 55.045, CB 40.529 ppm	oxidized, CA 55.292, CB 40.733 ppm	2.029

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--
RDCQEKWEYCIVPILGFVYCCPGLICGPFVCV
||||||||||||||||||||||||||||||||
RDCQEKWEYCIVPILGFVYCCPGLICGPFVCV

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	32	0	0	100.0

Content subtype: combined_25804_2n7f.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	309		96.9 (chain: A, length: 32)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	490 (1)	noe	90.6 (chain: A, length: 32)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	47 (47)	.	96.9 (chain: A, length: 32)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 96.9%
- Total number of assignments
  - ¹H chemical shifts: 189
  - ¹³C chemical shifts: 98
  - ¹⁵N chemical shifts: 22
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
6	LYS	HZ1	7.359
6	LYS	HZ2	7.359
6	LYS	HZ3	7.359

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	196	186	94.9
¹³C chemical shifts	153	98	64.1
¹⁵N chemical shifts	32	22	68.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	61	95.3
¹³C chemical shifts	64	25	39.1
¹⁵N chemical shifts	29	20	69.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	132	125	94.7
¹³C chemical shifts	89	73	82.0
¹⁵N chemical shifts	3	2	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	16	88.9
¹³C chemical shifts	18	16	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	22	91.7
¹³C chemical shifts	23	11	47.8
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 90.6%
- Total number of restraints: 490
- Weight of restraints: 1.0 (490)
- Potential type of restraints: square-well-parabolic (490)
- Range of distance target values: 1.29, 2.75 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 96.9%
- Total number of restraints: 47
- Total number of restraints per polymer type: 47
- Weight of restraints: 1.0 (47)
- Potential type of restraints: square-well-parabolic (47)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords diulfide-rich, muO-conotoxin, peptide

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Found 1 Document (0.56 seconds)

BMRB: 25804

Sample

Related entities 1. muO-conotoxin MfVIA, : 1 : 14 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail