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Found 1 Document (0.915 seconds)

BMRB: 17882

2LI7

Solution Structure of CssII

Authors

del Rio-Portilla, F., Saucedo, A.L., Corzo, G., Delepierre, M., Possani, L.D.

Assembly

CssII

Entity

1. CssII (polymer), 66 monomers, 7546.551 Da Detail

KEGYLVSKST GCKYECLKLG DNDYCLRECK QQYGKSSGGY CYAFACWCTH LYEQAVVWPL PNKTCN

2. NHE (non-polymer, Thiol state: not present), 207.290 Da

Total weight

7753.841 Da

Max. entity weight

7546.551 Da

Source organism

Centruroides suffusus suffusus

Exptl. method

solution NMR

Refine. method

molecular dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.6 %, Completeness (bb): 95.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	85.6 % (344 of 402)	85.6 % (344 of 402)
Backbone	95.6 % (130 of 136)	95.6 % (130 of 136)
Sidechain	80.5 % (214 of 266)	80.5 % (214 of 266)
Aromatic	63.8 % (30 of 47)	63.8 % (30 of 47)
Methyl	100.0 % (24 of 24)	100.0 % (24 of 24)

1. CssII

KEGYLVSKST GCKYECLKLG DNDYCLRECK QQYGKSSGGY CYAFACWCTH LYEQAVVWPL PNKTCN

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 308 K, pH 3.5, Details buffer NA

#	Name	Isotope labeling	Concentration
1	CssII		0.0 ~ 0.0 mM
2	H2O	natural abundance	90 %
3	H2O	natural abundance	10 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2LI7, Strand ID: A Detail

Release date

2012-02-12

Citation

Solution structure of native and recombinant expressed toxin CssII from the venom of the scorpion Centruroides suffusus suffusus, and their effects on Nav1.5 sodium channels
Saucedo, A.L., del Rio-Portilla, F., Picco, C., Estrada, G., Prestipino, G., Possani, L.D., Delepierre, M., Corzo, G.
Biochim. Biophys. Acta (2012), 1824, 478-487, PubMed 22251893 , DOI 10.1016/j.bbapap.2012.01.003 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 17949 released on 2012-01-31
Title Solution Structure of CssII

Related entities 1. CssII, : 1 : 2 : 121 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, Dihedral angle restraints	combined_17882_2li7.nef
Input source #2: Coordindates	2li7.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	True (see coodinates for details)
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:12:CYS:SG	A:65:CYS:SG	unknown	unknown	2.031
A:16:CYS:SG	A:41:CYS:SG	unknown	unknown	2.038
A:25:CYS:SG	A:46:CYS:SG	unknown	unknown	2.04
A:29:CYS:SG	A:48:CYS:SG	unknown	unknown	2.032

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:66:ASN:C	1:67:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	67	NH2	AMINO GROUP	Torsion angle restraints, Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60-------
KEGYLVSKSTGCKYECLKLGDNDYCLRECKQQYGKSSGGYCYAFACWCTHLYEQAVVWPLPNKTCNX
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGYLVSKSTGCKYECLKLGDNDYCLRECKQQYGKSSGGYCYAFACWCTHLYEQAVVWPLPNKTCNX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	67	0	0	100.0

Content subtype: combined_17882_2li7.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	5		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	343		98.5 (chain: A, length: 67)
1	Distance restraints	AMBER_distance_constraints_2	OK	110 (1)	noe	73.1 (chain: A, length: 67)
1	Dihedral angle restraints	AMBER_dihedral_3	OK	606 (606)	.	98.5 (chain: A, length: 67)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 98.5%
- Total number of assignments
  - ¹H chemical shifts: 343
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	404	343	84.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	136	129	94.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	268	214	79.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	24	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	30	63.8

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: AMBER_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 73.1%
- Total number of restraints: 110
- Weight of restraints: 1.0 (110)
- Potential type of restraints: square-well-parabolic (110)
- Range of distance target values: 2.44, 4.46 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: AMBER_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 98.5%
- Total number of restraints: 606
- Total number of restraints per polymer type: 606
- Weight of restraints: 1.0 (606)
- Potential type of restraints: square-well-parabolic (606)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Cs alfa beta, Scorpion toxin

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Found 1 Document (0.915 seconds)

BMRB: 17882

Sample

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. CssII, : 1 : 2 : 121 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail