BMRBj - BMREntryMaster

Found 1 Document (1.041 seconds)

BMRB: 4203

An NMR Conformational Analysis of Synthetic Peptide Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 from the New World Centruroides Noxius 2(Cn2) Scorpion Toxin. Comparison of the Structure with those of the Centruroides Scorpion Toxins.

Authors

Yamamoto, H., Sejbal, J., York, E., Stewart, J.M., Possani, L.D., Kotovych, G.

Assembly

Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2

Entity

1. Cn2(1-15)NH2 (polymer, Thiol state: all disulfide bound), 16 monomers, 1743.957 Da Detail

KEGYLVDKNT GCKYQX

2. Ac-Cn2(52-66)NH2 (polymer, Thiol state: all disulfide bound), 15 monomers, 1845.126 Da Detail

XEQAIVWPLP NKRCX

Total weight

3589.083 Da

Max. entity weight

1845.126 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS12:SG	2:CYS14:SG

Source organism

Centruroides noxius

Exptl. method

NMR

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete1

Sequence coverage: 48.4 %, Completeness: 50.8 %, Completeness (bb): 57.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	50.8 % (94 of 185)	50.8 % (94 of 185)
Backbone	57.1 % (32 of 56)	57.1 % (32 of 56)
Sidechain	48.1 % (62 of 129)	48.1 % (62 of 129)
Aromatic	57.1 % (8 of 14)	57.1 % (8 of 14)
Methyl	41.7 % (5 of 12)	41.7 % (5 of 12)

1. Cn2(1-15)NH2

KEGYLVDKNT GCKYQX

2. Ac-Cn2(52-66)NH2

XEQAIVWPLP NKRCX

Show sample condition

Sample

Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Cn2(1-15)NH2			5.0 mM
2	Ac-Cn2(52-66)NH2			5.0 mM

Chem. Shift Complete2

Sequence coverage: 41.9 %, Completeness: 47.8 %, Completeness (bb): 50.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	47.8 % (177 of 370)	47.8 % (177 of 370)
Backbone	50.0 % (56 of 112)	50.0 % (56 of 112)
Sidechain	46.9 % (121 of 258)	46.9 % (121 of 258)
Aromatic	28.6 % (8 of 28)	28.6 % (8 of 28)
Methyl	50.0 % (12 of 24)	50.0 % (12 of 24)

1. Cn2(1-15)NH2

KEGYLVDKNT GCKYQX

2. Ac-Cn2(52-66)NH2

XEQAIVWPLP NKRCX

Show sample condition

Sample

Temperature 298 (±0.5) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Cn2(1-15)NH2			5.0 mM
2	Ac-Cn2(52-66)NH2			5.0 mM

Coupling constant

21 J values in 2 lists
Temperature 298 (±0.5) K, pH 5.5 (±0.2) Detail

Release date

1998-09-16

Citation 1

An NMR Conformational Analysis of Synthetic Peptide Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 from the New World Centruroides Noxius 2(Cn2) Scorpion Toxin. Comparison of the Structure with those of the Centruroides Scorpion Toxins
Yamamoto, H., Sejbal, J., York, E., Stewart, J.M., Possani, L.D., Kotovych, G.
Biopolymers (1999), 49, 277-286, PubMed , DOI:

Show more 1 citaion

Citation 2

1H, 13C and 15N chemical shift referencing in biomolecular NMR
Wishart, D.S., Bigam, C.G., Yao, J., Abildgaard, F., Dyson, H.J., Oldfield, E., Markley, J.L., Sykes, B.D.
J. Biomol. NMR (1995), 6, 135-140, PubMed 8589602 , DOI 10.1007/bf00211777 , Abstract

Hide non-primary 1 citaion

Related entities 1. Cn2(1-15)NH2, : 53 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr4203_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)
1:12:CYS:SG	2:14:CYS:SG	unknown	unknown	n/a

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

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	16	NH2	AMINO GROUP	None
2	1	3NF	N-acetyl-L-tyrosine	Assigned chemical shifts
2	15	SET	AMINOSERINE	Assigned chemical shifts

Content subtype: bmr4203_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	chemical_shift_assignment_one	OK	103	93.8 (chain: 1, length: 16)
2	Assigned chemical shifts	chemical_shift_assignment_two	Warning	109	100.0 (chain: 2, length: 15)
1	Chemical shift references	chemical_shift_reference_one	OK	1	No information

Assigned chemical shifts

Saveframe: chemical_shift_assignment_one
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 16, Sequence coverage: 93.8%
- Total number of assignments
  - ¹H chemical shifts: 103
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: chemical_shift_assignment_two
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 2, Chain length: 15, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 109
- Completeness of assignments
  - Entity_assemble_ID: 2
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 2

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Found 1 Document (1.041 seconds)

BMRB: 4203

Sample

Sample

Related entities 1. Cn2(1-15)NH2, : 53 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 5 contents Detail