BMRBj - BMREntryMaster

	Total	¹H	¹³C
All	85.0 % (350 of 412)	96.6 % (224 of 232)	70.0 % (126 of 180)
Backbone	77.2 % (176 of 228)	97.9 % (93 of 95)	62.4 % (83 of 133)
Sidechain	95.1 % (214 of 225)	95.6 % (131 of 137)	94.3 % (83 of 88)
Aromatic	70.0 % (14 of 20)	80.0 % (8 of 10)	60.0 % (6 of 10)
Methyl	100.0 % (42 of 42)	100.0 % (21 of 21)	100.0 % (21 of 21)

1. entity

GLCSENGDCA ADECCVDTVF EGDMVTRSCE KTTGNFTECP GLTPIA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7

#	Name	Isotope labeling	Concentration
1	ISTX-I	natural abundance	1 mM
2	ISTX-I	natural abundance	8 mM
3	MES	natural abundance	10 mM
4	sodium chloride	natural abundance	20 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.13 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.13 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.03 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2016-06-07

Citation

A sodium channel inhibitor ISTX-I with a novel structure provides a new hint at the evolutionary link between two toxin folds
Rong, M., Liu, J., Zhang, M., Wang, G., Zhao, G., Wang, G., Zhang, Y., Hu, K., Lai, R.
Sci. Rep. (2016), 6, 29691-29691, PubMed 27407029 , DOI 10.1038/srep29691 , Abstract

Related entities 1. toxin ISTX-I from Ixodes scapularis, : 3 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_26062_2ndi.nef
Input source #2: Coordindates	2ndi.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:15:CYS:SG	unknown	oxidized, CA 55.772, CB 39.212 ppm	2.019
A:9:CYS:SG	A:29:CYS:SG	oxidized, CB 39.884 ppm	oxidized, CA 54.668, CB 39.889 ppm	2.011
A:14:CYS:SG	A:39:CYS:SG	oxidized, CA 52.564, CB 42.391 ppm	oxidized, CA 53.291, CB 38.357 ppm	2.022

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--------40------
GLCSENGDCAADECCVDTVFEGDMVTRSCEKTTGNFTECPGLTPIA
||||||||||||||||||||||||||||||||||||||||||||||
GLCSENGDCAADECCVDTVFEGDMVTRSCEKTTGNFTECPGLTPIA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	46	0	0	100.0

Content subtype: combined_26062_2ndi.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	359		100.0 (chain: A, length: 46)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	581 (1)	noe	100.0 (chain: A, length: 46)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	7 (1)	hbond	21.7 (chain: A, length: 46)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 233
  - ¹³C chemical shifts: 126
- 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)
31	LYS	HZ1	7.467
31	LYS	HZ2	7.467
31	LYS	HZ3	7.467

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	232	229	98.7
¹³C chemical shifts	180	126	70.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	95	94	98.9
¹³C chemical shifts	92	43	46.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	137	135	98.5
¹³C chemical shifts	88	83	94.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	22	100.0
¹³C chemical shifts	22	22	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	8	80.0
¹³C chemical shifts	10	6	60.0

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: 46, Sequence coverage: 100.0%
- Total number of restraints: 572
- Weight of restraints: 1.0 (572)
- Potential type of restraints: square-well-parabolic (572)
- Range of distance target values: 1.95, 3.9 (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_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 21.7%
  - Total number of restraints: 7
  - Weight of restraints: 1.0 (7)
  - Potential type of restraints: square-well-parabolic (7)
  - Range of distance target values: 2.5, 2.9 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Keywords toxin peptide

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BMRB: 26062

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. toxin ISTX-I from Ixodes scapularis, : 3 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail