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BMRB: 25223

2MUN

mu-SLPTX3-Ssm6a

Authors

Undheim, E.A.B., King, G.F., Mobli, M.

Assembly

mu-SLPTX3-Ssm6a

Entity

1. mu-SLPTX3-Ssm6a (polymer, Thiol state: all disulfide bound), 46 monomers, 5323.929 Da Detail

ADNKCENSLR REIACGQCRD KVKTDGYFYE CCTSDSTFKK CQDLLH

Formula weight

5323.929 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS32:SG
2	disulfide	sing	1:CYS15:SG	1:CYS31:SG
3	disulfide	sing	1:CYS18:SG	1:CYS41:SG

Source organism

Scolopendra subspinipes

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.5 %, Completeness (bb): 96.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.5 % (491 of 525)	93.1 % (257 of 276)	93.0 % (185 of 199)	98.0 % (49 of 50)
Backbone	96.0 % (265 of 276)	94.7 % (89 of 94)	96.3 % (131 of 136)	97.8 % (45 of 46)
Sidechain	91.8 % (269 of 293)	92.3 % (168 of 182)	90.7 % (97 of 107)	100.0 % (4 of 4)
Aromatic	80.0 % (32 of 40)	100.0 % (20 of 20)	60.0 % (12 of 20)
Methyl	100.0 % (30 of 30)	100.0 % (15 of 15)	100.0 % (15 of 15)

1. entity

ADNKCENSLR REIACGQCRD KVKTDGYFYE CCTSDSTFKK CQDLLH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
4	mu-SLPTX3-Ssm6a	natural abundance		300 uM
5	ammonium acetate	natural abundance		20 mM
6	D2O	[U-99% 2H]		5 %

Protein Blocks Logo

Calculated from 25 models in PDB: 2MUN, Strand ID: A Detail

Release date

2015-06-21

Citation 1

Weaponization of a Hormone: Convergent Recruitment of Hyperglycemic Hormone into the Venom of Arthropod Predators
Undheim, E.A.B., Grimm, L.L., Low, C., Morgenstern, D., Herzig, V., Zobel-Thropp, P.A.B., Pineda, S.S., Habib, R., Dziemborowicz, S., Fry, B.G., Nicholson, G.M., Binford, G., Mobli, M.A.B., King, G.F.
Structure (2015), 23, 1283-1292, PubMed 26073605 , DOI 10.1016/j.str.2015.05.003 , Abstract

Show more 1 citaion

Citation 2

Discovery of a selective NaV1.7 inhibitor from centipede venom with analgesic efficacy exceeding morphine in rodent pain models
Yang, S., Xiao, Y., Kang, D., Liu, J., Li, Y., Undheim, E.A.B., Klint, J.K., Rong, M., Lai, R., King, G.F.
Proc. Natl. Acad. Sci. U. S. A. (2013), 110, 17534-17539, PubMed 24082113 , DOI 10.1073/pnas.1306285110 , Abstract

Hide non-primary 1 citaion

Related entities 1. mu-SLPTX3-Ssm6a, : 1 : 2 : 6 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

2 3D HBHA(CO)NH

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

4 3D HNCO

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

5 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

6 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

7 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

8 3D 1H-15N TOCSY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

9 2D 1H-13C HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	mu-SLPTX3-Ssm6a	[U-13C; U-15N]		400 uM
2	ammonium acetate	natural abundance		20 mM
3	D2O	[U-99% 2H]		5 %

10 2D 1H-1H TOCSY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
4	mu-SLPTX3-Ssm6a	natural abundance		300 uM
5	ammonium acetate	natural abundance		20 mM
6	D2O	[U-99% 2H]		5 %

11 2D 1H-1H NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
4	mu-SLPTX3-Ssm6a	natural abundance		300 uM
5	ammonium acetate	natural abundance		20 mM
6	D2O	[U-99% 2H]		5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25223_2mun.nef
Input source #2: Coordindates	2mun.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:5:CYS:SG	A:32:CYS:SG	oxidized, CA 57.783, CB 42.891 ppm	oxidized, CA 56.969, CB 40.519 ppm	1.98
A:15:CYS:SG	A:31:CYS:SG	oxidized, CA 57.324, CB 36.845 ppm	oxidized, CA 60.38, CB 36.604 ppm	1.979
A:18:CYS:SG	A:41:CYS:SG	oxidized, CA 59.727, CB 44.857 ppm	oxidized, CA 58.131, CB 37.021 ppm	1.979

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------
ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH
||||||||||||||||||||||||||||||||||||||||||||||
ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH

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_25223_2mun.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	507		100.0 (chain: A, length: 46)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	18 (1)	undefined	13.0 (chain: A, length: 46)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	OK	1005 (1)	noe	100.0 (chain: A, length: 46)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	84 (84)	.	97.8 (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: 270
  - ¹³C chemical shifts: 188
  - ¹⁵N chemical shifts: 49
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: undefined
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 13.0%
- Total number of restraints: 18
- Weight of restraints: 1.0 (18)
- Potential type of restraints: upper-bound-parabolic (18)
- Range of distance target values: 1.98, 3.1 (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: DYANA/DIANA_distance_constraints_4
  - 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: 1003
  - Weight of restraints: 1.0 (1003)
  - Potential type of restraints: upper-bound-parabolic (1003)
  - Range of distance target values: 2.26, 5.5 (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

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 97.8%
- Total number of restraints: 84
- Total number of restraints per polymer type: 84
- Weight of restraints: 1.0 (84)
- Potential type of restraints: square-well-parabolic (84)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Centipede, Peptide, SLPTX03, Toxin