BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	79.6 % (319 of 401)	94.9 % (203 of 214)	58.3 % (88 of 151)	77.8 % (28 of 36)
Backbone	80.6 % (158 of 196)	98.5 % (65 of 66)	66.3 % (65 of 98)	87.5 % (28 of 32)
Sidechain	81.4 % (193 of 237)	93.2 % (138 of 148)	64.7 % (55 of 85)	0.0 % (0 of 4)
Aromatic	48.0 % (24 of 50)	96.0 % (24 of 25)	0.0 % (0 of 23)	0.0 % (0 of 2)
Methyl	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity 1

DCLGWFKSCD PKNDKCCKNY TCSRRDRWCK YDLX

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 0.1 mg/mL no isotopic label CcoTx-1, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CcoTx-1	natural abundance		0.1 mg/mL

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 0.1 mg/mL no isotopic label CcoTx-1, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	CcoTx-1	natural abundance		0.1 mg/mL

Protein Blocks Logo

Calculated from 20 models in PDB: 6BR0, Strand ID: A Detail

Release date

2018-02-01

Citation

Gating modifier toxins isolated from spider venom: modulation of voltage-gated sodium channels and the role of lipid membranes
Agwa, A., Peigneur, S., Chow, C., Lawrence, N., Craik, D., Tytgat, J., King, G., Henriques, S., Schroeder, C.
J. Biol. Chem. (2018), 293, 9041-9052, PubMed 29703751 , DOI 10.1074/jbc.RA118.002553 , Abstract

Related entities 1. Beta-theraphotoxin-Cm1a, : 1 : 3 : 131 entities Detail

Experiments performed 5 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30376_6br0.nef
Input source #2: Coordindates	6br0.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	True (see coodinates for details)
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:17:CYS:SG	oxidized, CA 54.558, CB 43.211 ppm	oxidized, CA 54.363, CB 41.822 ppm	2.021
A:9:CYS:SG	A:22:CYS:SG	oxidized, CA 54.915, CB 46.522 ppm	oxidized, CA 55.897, CB 38.828 ppm	2.035
A:16:CYS:SG	A:29:CYS:SG	oxidized, CA 56.628, CB 38.876 ppm	oxidized, CA 55.289, CB 39.127 ppm	2.031

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:33:LEU:C	1:34:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	34	NH2	AMINO GROUP	Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30----
DCLGWFKSCDPKNDKCCKNYTCSRRDRWCKYDLX
||||||||||||||||||||||||||||||||||
DCLGWFKSCDPKNDKCCKNYTCSRRDRWCKYDLX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	34	0	0	100.0

Content subtype: combined_30376_6br0.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	328		97.1 (chain: A, length: 34)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	623 (1)	noe	97.1 (chain: A, length: 34)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	12 (1)	hbond	26.5 (chain: A, length: 34)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	24 (24)	.	79.4 (chain: A, length: 34)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 97.1%
- Total number of assignments
  - ¹H chemical shifts: 215
  - ¹³C chemical shifts: 85
  - ¹⁵N chemical shifts: 28
- 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)
7	LYS	HZ1	7.54
7	LYS	HZ2	7.54
7	LYS	HZ3	7.54
12	LYS	HZ1	7.497
12	LYS	HZ2	7.497
12	LYS	HZ3	7.497
15	LYS	HZ1	7.491
15	LYS	HZ2	7.491
15	LYS	HZ3	7.491
18	LYS	HZ1	7.167
18	LYS	HZ2	7.167
18	LYS	HZ3	7.167

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	216	203	94.0
¹³C chemical shifts	151	85	56.3
¹⁵N chemical shifts	40	28	70.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	66	65	98.5
¹³C chemical shifts	66	30	45.5
¹⁵N chemical shifts	33	28	84.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	150	138	92.0
¹³C chemical shifts	85	55	64.7
¹⁵N chemical shifts	7	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0
¹³C chemical shifts	5	5	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	24	96.0
¹³C chemical shifts	23	0	0.0
¹⁵N chemical shifts	2	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 97.1%
- Total number of restraints: 623
- Weight of restraints: 1.0 (623)
- Potential type of restraints: square-well-parabolic (623)
- Range of distance target values: 1.06, 3.81 (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_2
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 26.5%
  - Total number of restraints: 12
  - Weight of restraints: 1.0 (12)
  - Potential type of restraints: square-well-parabolic (12)
  - Range of distance target values: 1.0, 1.5 (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: 34, Sequence coverage: 79.4%
- Total number of restraints: 24
- Total number of restraints per polymer type: 24
- Weight of restraints: 1.0 (24)
- Potential type of restraints: square-well-parabolic (24)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords ICK, NaV1.7, disulfide, pain, spider, toxin, voltage gated ion channel

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Found 1 Document (0.492 seconds)

BMRB: 30376

Sample #1

Sample #2

Related entities 1. Beta-theraphotoxin-Cm1a, : 1 : 3 : 131 entities Detail

Experiments performed 5 experiments Detail

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NMR combined restraints 5 contents Detail