BMRBj - BMREntryMaster

Found 1 Document (0.493 seconds)

BMRB: 30695

6V6T

Solution structure of delta-theraphotoxin-Hm1b from Heteroscodra maculata

Authors

Chin, Y.K.Y., Chow, C.Y., King, G.F.

Assembly

Delta-theraphotoxin-Hm1b

Entity

1. Delta-theraphotoxin-Hm1b (polymer, Thiol state: all disulfide bound), 35 monomers, 3988.509 Da Detail

SECRYLFGGC KTTADCCKHL GCRTDLYYCA WDGTF

Formula weight

3988.509 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS17:SG
2	disulfide	sing	1:CYS10:SG	1:CYS22:SG
3	disulfide	sing	1:CYS16:SG	1:CYS29:SG

Source organism

Heteroscodra maculata

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 86.6 %, Completeness (bb): 80.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.6 % (335 of 387)	98.0 % (193 of 197)	69.5 % (107 of 154)	97.2 % (35 of 36)
Backbone	80.0 % (168 of 210)	94.6 % (70 of 74)	63.4 % (64 of 101)	97.1 % (34 of 35)
Sidechain	95.2 % (198 of 208)	100.0 % (123 of 123)	88.1 % (74 of 84)	100.0 % (1 of 1)
Aromatic	83.3 % (50 of 60)	100.0 % (30 of 30)	65.5 % (19 of 29)	100.0 % (1 of 1)
Methyl	100.0 % (24 of 24)	100.0 % (12 of 12)	100.0 % (12 of 12)

1. entity 1

SECRYLFGGC KTTADCCKHL GCRTDLYYCA WDGTF

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 325 uM [U-99% 15N] Hm1b, 20 mM sodium phosphate, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hm1b	[U-99% 15N]		325 uM
2	sodium phosphate	natural abundance		20 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6V6T, Strand ID: A Detail

Release date

2020-01-09

Citation

A selective Na_V1.1 activator with potential for treatment of Dravet syndrome epilepsy
Chow, C.Y., Chin, Y.K.Y., Ma, L., Undheim, E., Herzig, V., King, G.F.
Biochem. Pharmacol. (2020), 113991-113991, PubMed 32335140 , DOI 10.1016/j.bcp.2020.113991 , Abstract

Related entities 1. Delta-theraphotoxin-Hm1b, : 1 : 1 : 113 entities Detail

Interaction partners 1. Delta-theraphotoxin-Hm1b, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30695_3.str
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)
1:3:CYS:SG	1:17:CYS:SG	oxidized, CB 41.641 ppm	oxidized, CA 53.534, CB 39.138 ppm	n/a
1:10:CYS:SG	1:22:CYS:SG	oxidized, CA 53.68, CB 47.439 ppm	oxidized, CA 57.194, CB 40.888 ppm	n/a
1:16:CYS:SG	1:29:CYS:SG	oxidized, CA 53.384, CB 41.128 ppm	oxidized, CA 55.446, CB 40.729 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30695_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	362		100.0 (chain: 1, length: 35)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 35, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 219
  - ¹³C chemical shifts: 106
  - ¹⁵N chemical shifts: 37
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Tautomeric state of HIS
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	197	195	99.0
¹³C chemical shifts	154	106	68.8
¹⁵N chemical shifts	38	37	97.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	74	72	97.3
¹³C chemical shifts	70	32	45.7
¹⁵N chemical shifts	35	34	97.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	123	123	100.0
¹³C chemical shifts	84	74	88.1
¹⁵N chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	12	12	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	30	30	100.0
¹³C chemical shifts	29	19	65.5
¹⁵N chemical shifts	1	1	100.0

Keywords TOXIN, cystine knot, inhibitor, spider toxin

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.493 seconds)

BMRB: 30695

Sample

Related entities 1. Delta-theraphotoxin-Hm1b, : 1 : 1 : 113 entities Detail

Interaction partners 1. Delta-theraphotoxin-Hm1b, : 1 interactors Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail