BMRB: 5988

1H Chemical Shift Assignments of alpha-bungarotoxin/nicotinic acetilcholine receptor mimotope complex

Authors

Ciutti, A., Spiga, O., Bernini, A., Scarselli, M., Bracci, L., Lozzi, L., Lelli, B., Falciani, C., Neri, P., Niccolai, N.

Assembly

alpha-bungarotoxin/ nicotinic acetylcholine receptor mimotope complex

Entity

1. alpha-bungarotoxin (polymer, Thiol state: all disulfide bound), 74 monomers, 7994.189 Da Detail

IVCHTTATSP ISAVTCPPGE NLCYRKMWCD AFCSSRGKVV ELGCAATCPS KKPYEEVTCC STDKCNPHPK QRPG

2. mimotope of the nicotinic acetylcholine receptor (polymer, Thiol state: not present), 13 monomers, 1706.763 Da Detail

FRYYESSLEP WDD

Total weight

9700.952 Da

Max. entity weight

7994.189 Da

Entity Connection

disulfide 5 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	0:CYS3:SG	1:CYS23:SG
2	disulfide	sing	0:CYS29:SG	1:CYS33:SG
3	disulfide	sing	0:CYS16:SG	1:CYS44:SG
4	disulfide	sing	0:CYS48:SG	1:CYS59:SG
5	disulfide	sing	0:CYS60:SG	1:CYS65:SG

Source organism

Bungarus multicinctus

Exptl. method

NMR

Refine. method

distance geometry

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 87.4 %, Completeness: 80.7 %, Completeness (bb): 84.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	80.7 % (409 of 507)	80.7 % (409 of 507)
Backbone	84.0 % (142 of 169)	84.0 % (142 of 169)
Sidechain	79.0 % (267 of 338)	79.0 % (267 of 338)
Aromatic	57.1 % (24 of 42)	57.1 % (24 of 42)
Methyl	90.6 % (29 of 32)	90.6 % (29 of 32)

1. alpha-bungarotoxin

IVCHTTATSP ISAVTCPPGE NLCYRKMWCD AFCSSRGKVV ELGCAATCPS KKPYEEVTCC STDKCNPHPK QRPG

2. mimotope of the nicotinic acetylcholine receptor

FRYYESSLEP WDD

Show sample condition

Sample

Temperature 303 (±1) K, pH 5.7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	alpha-bungarotoxin			0.5 mM
2	mimotope of the nicotinic acetylcholine receptor			0.5 mM

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Chem. Shift Complete2

Sequence coverage: 21.8 %, Completeness: 49.5 %, Completeness (bb): 52.1 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	49.5 % (502 of 1014)	49.5 % (502 of 1014)
Backbone	52.1 % (176 of 338)	52.1 % (176 of 338)
Sidechain	48.2 % (326 of 676)	48.2 % (326 of 676)
Aromatic	34.5 % (29 of 84)	34.5 % (29 of 84)
Methyl	56.3 % (36 of 64)	56.3 % (36 of 64)

1. alpha-bungarotoxin

IVCHTTATSP ISAVTCPPGE NLCYRKMWCD AFCSSRGKVV ELGCAATCPS KKPYEEVTCC STDKCNPHPK QRPG

2. mimotope of the nicotinic acetylcholine receptor

FRYYESSLEP WDD

Show sample condition

Sample

Temperature 303 (±1) K, pH 5.7 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	alpha-bungarotoxin			0.5 mM
2	mimotope of the nicotinic acetylcholine receptor			0.5 mM

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Protein Blocks Logo

Calculated from 1 models in PDB: 1RGJ, Strand ID: A, B Detail

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Release date

2005-11-06

Citation

NMR and MD studies on the interaction between ligand peptides and alpha-bungarotoxin
Bernini, A., Ciutti, A., Spiga, O., Scarselli, M., Klein, S., Vannetti, S., Bracci, L., Lozzi, L., Lelli, B., Falciani, C., Neri, P., Niccolai, N.
J. Mol. Biol. (2004), 339, 1169-1177, PubMed 15178256 , DOI 10.1016/j.jmb.2004.04.041 , Abstract

Related entities 1. alpha-bungarotoxin, : 1 : 21 : 8 : 44 entities Detail

Related entities 2. mimotope of the nicotinic acetylcholine receptor, : 1 : 3 entities Detail

Experiments performed 2 experiments Detail