BMRB: 5581

NMR solution structure of type-B lantibiotics mersacidin in MeOH/H2O mixture

Authors

Hsu, S.D., Breukink, E., Bierbaum, G., Sahl, H., de Kruijff, B., Kaptein, R., van Nuland, N.A.J., Bonvin, A.M.J.J.

Assembly

Type B lantibiotic mersacidin

Entity

1. Type B lantibiotic mersacidin (polymer, Thiol state: all other bound), 20 monomers, 1836.271 Da Detail

CXFXLPGGGG VCXLXXECIX

Formula weight

1836.271 Da

Entity Connection

covalent 4 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:CYS1:SG	1:ABA2:CB
2	covalent	sing	1:CYS12:SG	1:ABA4:CB
3	covalent	sing	1:CYS18:SG	1:ABA13:CB
4	covalent	sing	1:DHL20:SG	1:ABA15:CB

Source organism

Bacillus sp. (in: Bacteria)

Exptl. method

NMR

Refine. method

SIMULATED ANNEALING, TORSION ANGLE DYNAMICS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 70.0 %, Completeness: 84.7 %, Completeness (bb): 93.5 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	84.7 % (61 of 72)	84.7 % (61 of 72)
Backbone	93.5 % (29 of 31)	93.5 % (29 of 31)
Sidechain	78.0 % (32 of 41)	78.0 % (32 of 41)
Aromatic	80.0 % (4 of 5)	80.0 % (4 of 5)
Methyl	50.0 % (4 of 8)	50.0 % (4 of 8)

1. Type B lantibiotics mersacidin

CXFXLPGGGG VCXLXXECIX

Show sample condition

Sample

Pressure 1 atm, Temperature 293 (±0.5) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Type B lantibiotics mersacidin			2 mM
2	MeOH	[U-2H]		37 %

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Protein Blocks Logo

Calculated from 12 models in PDB: 1MQX, Strand ID: A Detail

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Release date

2002-11-05

Citation 1

NMR study of mersacidin and lipid II interaction in dodecylphosphocholine micelles. Conformational changes are a key to antimicrobial activity
Hsu, S.D., Breukink, E., Bierbaum, G., Sahl, H., de Kruijff, B., Kaptein, R., van Nuland, N.A.J., Bonvin, A.M.J.J.
J. Biol. Chem. (2003), 278, 13110-13117, PubMed 12562773 , DOI 10.1074/jbc.M211144200 , Abstract

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Citation 2

Ab initio structure determination of the lantibiotic mersacidin
Schneider, T.R., Karcher, J., Pohl, E., Lubini, P., Sheldrick, G.M.
Acta Crystallogr. D. Biol. Crystallogr. (2000), 56, 705-713, PubMed 10818347 , Abstract

Citation 3

Constitution and solution conformation of the antibiotic mersacidin determined by NMR and molecular dynamics
Prasch, T., Naumann, T., Markert, R.L., Sattler, M., Schubert, W., Schaal, S., Bauch, M., Kogler, H., Griesinger, C.
Eur. J. Biochem. (1997), 244, 501-512, PubMed 9119018 , DOI 10.1111/j.1432-1033.1997.00501.x , Abstract

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Related entities 1. Type B lantibiotic mersacidin, : 1 : 3 : 1 entities Detail

Experiments performed 3 experiments Detail