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Found 1 Document (0.46 seconds)

BMRB: 30785

7JPM

The solution structure of omega-theraphotoxin-Pm1b isolated from King Baboon spider

Authors

Chin, Y.K., Ziegman, R., Alewood, P.F.

Assembly

Omega-theraphotoxin-Pm1b

Entity

1. Omega-theraphotoxin-Pm1b (polymer, Thiol state: all disulfide bound), 42 monomers, 4534.014 Da Detail

GVDKPGCRYL FGGCKSDDDC CPRLGCKGKG HDYCAWDGTF SD

Formula weight

4534.014 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS7:SG	1:CYS21:SG
2	disulfide	sing	1:CYS14:SG	1:CYS26:SG
3	disulfide	sing	1:CYS20:SG	1:CYS34:SG

Source organism

Pelinobius muticus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.5 %, Completeness (bb): 81.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.5 % (382 of 447)	94.8 % (220 of 232)	69.8 % (120 of 172)	97.7 % (42 of 43)
Backbone	81.9 % (203 of 248)	96.7 % (87 of 90)	65.3 % (77 of 118)	97.5 % (39 of 40)
Sidechain	91.4 % (213 of 233)	93.7 % (133 of 142)	87.5 % (77 of 88)	100.0 % (3 of 3)
Aromatic	80.8 % (42 of 52)	96.2 % (25 of 26)	64.0 % (16 of 25)	100.0 % (1 of 1)
Methyl	100.0 % (16 of 16)	100.0 % (8 of 8)	100.0 % (8 of 8)

1. entity 1

GVDKPGCRYL FGGCKSDDDC CPRLGCKGKG HDYCAWDGTF SD

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 1 mM BkTx, 20 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	BkTx	natural abundance	1 mM
2	sodium phosphate	natural abundance	20 mM
3	D2O	natural abundance	5 %

Release date

2020-09-24

Citation

Multitarget nociceptor sensitization by a promiscuous peptide from the venom of the King Baboon spider
Finol-Urdaneta, R.K., Ziegman, R., Dekan, Z., McArthur, J.R., Heitmann, S., Luna-Ramirez, K., Tae, H.S., Mueller, A., Starobova, H., Chin, Y.K., Wingerd, J.S., Undheim, E., Cristofori-Armstrong, B., Hill, A.P., Herzig, V., King, G.F., Vetter, I., Rash, L.D., Adams, D.J., Alewood, P.F.
Proc. Natl. Acad. Sci. U. S. A. (2022), 119, e2110932119-e2110932119, PubMed 35074873 , DOI 10.1073/pnas.2110932119 , Abstract

Related entities 1. Omega-theraphotoxin-Pm1b, : 1 : 109 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30785_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)
1:7:CYS:SG	1:21:CYS:SG	oxidized, CA 55.25, CB 40.886 ppm	oxidized, CA 53.586, CB 36.412 ppm	n/a
1:14:CYS:SG	1:26:CYS:SG	oxidized, CA 53.869, CB 46.817 ppm	oxidized, CA 55.346, CB 39.622 ppm	n/a
1:20:CYS:SG	1:34:CYS:SG	oxidized, CA 53.491, CB 41.569 ppm	oxidized, CA 55.744, CB 40.597 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30785_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	401		100.0 (chain: 1, length: 42)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 42, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 242
  - ¹³C chemical shifts: 117
  - ¹⁵N chemical shifts: 42
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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	232	226	97.4
¹³C chemical shifts	172	117	68.0
¹⁵N chemical shifts	43	42	97.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	90	89	98.9
¹³C chemical shifts	84	42	50.0
¹⁵N chemical shifts	40	39	97.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	142	137	96.5
¹³C chemical shifts	88	75	85.2
¹⁵N chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	24	92.3
¹³C chemical shifts	25	15	60.0
¹⁵N chemical shifts	1	1	100.0

Keywords Inhibitor, TOXIN, Voltage-gated sodium channel modulator, cystein knot

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Found 1 Document (0.46 seconds)

BMRB: 30785

Sample

Related entities 1. Omega-theraphotoxin-Pm1b, : 1 : 109 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail