BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	78.5 % (321 of 409)	92.2 % (201 of 218)	56.1 % (87 of 155)	91.7 % (33 of 36)
Backbone	80.6 % (158 of 196)	95.5 % (63 of 66)	65.3 % (64 of 98)	96.9 % (31 of 32)
Sidechain	79.6 % (195 of 245)	90.8 % (138 of 152)	61.8 % (55 of 89)	50.0 % (2 of 4)
Aromatic	53.4 % (31 of 58)	100.0 % (29 of 29)	0.0 % (0 of 27)	100.0 % (2 of 2)
Methyl	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity 1

DCLGWFKSCD PKNDKCCKNY TCSRRDRWCK YYLX

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 6, Details 0.1 mg/mL CcoTx-II, 90% H2O/10% D2O

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

Sample #2

Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 6, Details 0.1 mg/mL CcoTx-II, 100% D2O

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

Protein Blocks Logo

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

Release date

2018-01-08

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_30377_6btv.nef
Input source #2: Coordindates	6btv.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 55.379, CB 43.299 ppm	oxidized, CA 54.429, CB 41.847 ppm	2.024
A:9:CYS:SG	A:22:CYS:SG	oxidized, CA 53.693, CB 46.398 ppm	oxidized, CA 56.172, CB 38.624 ppm	2.035
A:16:CYS:SG	A:29:CYS:SG	oxidized, CA 56.825, CB 43.003 ppm	oxidized, CA 54.514, CB 39.114 ppm	2.016

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----
DCLGWFKSCDPKNDKCCKNYTCSRRDRWCKYYLX
||||||||||||||||||||||||||||||||||
DCLGWFKSCDPKNDKCCKNYTCSRRDRWCKYYLX

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_30377_6btv.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	338		97.1 (chain: A, length: 34)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	763 (1)	noe	97.1 (chain: A, length: 34)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	6 (1)	hbond	11.8 (chain: A, length: 34)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	35 (35)	.	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: 218
  - ¹³C chemical shifts: 87
  - ¹⁵N chemical shifts: 33
- 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	7.507
12	LYS	HZ2	7.507
12	LYS	HZ3	7.507
15	LYS	HZ1	7.487
15	LYS	HZ2	7.487
15	LYS	HZ3	7.487

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	220	209	95.0
¹³C chemical shifts	155	87	56.1
¹⁵N chemical shifts	40	33	82.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	66	65	98.5
¹³C chemical shifts	66	32	48.5
¹⁵N chemical shifts	33	31	93.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	154	144	93.5
¹³C chemical shifts	89	55	61.8
¹⁵N chemical shifts	7	2	28.6

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	29	29	100.0
¹³C chemical shifts	27	0	0.0
¹⁵N chemical shifts	2	2	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- 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: 763
- Weight of restraints: 1.0 (763)
- Potential type of restraints: square-well-parabolic (763)
- Range of distance target values: 0.98, 4.33 (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: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 11.8%
  - Total number of restraints: 6
  - Weight of restraints: 1.0 (6)
  - Potential type of restraints: square-well-parabolic (6)
  - 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_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 79.4%
- Total number of restraints: 35
- Total number of restraints per polymer type: 35
- Weight of restraints: 1.0 (35)
- Potential type of restraints: square-well-parabolic (35)
- 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 (0.501 seconds)

BMRB: 30377

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