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BMRB: 19880

2MN5

NMR structure of Copsin

Authors

Hofmann, D., Wider, G., Essig, A., Aebi, M.

Assembly

Copsin

Entity

1. Copsin (polymer), 57 monomers, 6075.998 Da Detail

XNCPTRRGLC VTSGLTACRN HCRSCHRGDV GCVRCSNAQC TGFLGTTCTC INPCPRC

Formula weight

6075.998 Da

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 98.2 %, Completeness: 90.5 %, Completeness (bb): 84.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.5 % (517 of 571)	98.6 % (292 of 296)	77.0 % (167 of 217)	100.0 % (58 of 58)
Backbone	84.2 % (278 of 330)	97.4 % (112 of 115)	70.4 % (114 of 162)	98.1 % (52 of 53)
Sidechain	96.9 % (282 of 291)	97.8 % (177 of 181)	95.2 % (100 of 105)	100.0 % (5 of 5)
Aromatic	88.9 % (16 of 18)	100.0 % (9 of 9)	77.8 % (7 of 9)
Methyl	91.3 % (42 of 46)	91.3 % (21 of 23)	91.3 % (21 of 23)

1. entity

XNCPTRRGLC VTSGLTACRN HCRSCHRGDV GCVRCSNAQC TGFLGTTCTC INPCPRC

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	D2O	natural abundance	100 %
4	Copsin	[U-13C; U-15N]

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	sodium phosphate	natural abundance	20 mM
6	sodium chloride	natural abundance	50 mM
7	D2O	natural abundance	10 %
8	Copsin	[U-13C; U-15N]
9	H2O	natural abundance	90 %

Chem. Shift Complete2

Sequence coverage: 98.2 %, Completeness: 89.8 %, Completeness (bb): 84.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.8 % (1025 of 1142)	97.5 % (577 of 592)	76.7 % (333 of 434)	99.1 % (115 of 116)
Backbone	84.2 % (556 of 660)	96.5 % (222 of 230)	71.0 % (230 of 324)	98.1 % (104 of 106)
Sidechain	96.4 % (561 of 582)	97.2 % (352 of 362)	94.8 % (199 of 210)	100.0 % (10 of 10)
Aromatic	88.9 % (32 of 36)	100.0 % (18 of 18)	77.8 % (14 of 18)
Methyl	91.3 % (84 of 92)	91.3 % (42 of 46)	91.3 % (42 of 46)

1. entity

XNCPTRRGLC VTSGLTACRN HCRSCHRGDV GCVRCSNAQC TGFLGTTCTC INPCPRC

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	D2O	natural abundance	100 %
4	Copsin	[U-13C; U-15N]

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	sodium phosphate	natural abundance	20 mM
6	sodium chloride	natural abundance	50 mM
7	D2O	natural abundance	10 %
8	Copsin	[U-13C; U-15N]
9	H2O	natural abundance	90 %

Chem. Shift Complete3

Sequence coverage: 98.2 %, Completeness: 90.0 %, Completeness (bb): 84.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.0 % (1542 of 1713)	98.2 % (872 of 888)	76.3 % (497 of 651)	99.4 % (173 of 174)
Backbone	84.2 % (834 of 990)	97.4 % (336 of 345)	70.2 % (341 of 486)	98.7 % (157 of 159)
Sidechain	97.4 % (850 of 873)	98.2 % (533 of 543)	95.9 % (302 of 315)	100.0 % (15 of 15)
Aromatic	88.9 % (48 of 54)	100.0 % (27 of 27)	77.8 % (21 of 27)
Methyl	94.2 % (130 of 138)	94.2 % (65 of 69)	94.2 % (65 of 69)

1. entity

XNCPTRRGLC VTSGLTACRN HCRSCHRGDV GCVRCSNAQC TGFLGTTCTC INPCPRC

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	D2O	natural abundance	100 %
4	Copsin	[U-13C; U-15N]

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	sodium phosphate	natural abundance	20 mM
6	sodium chloride	natural abundance	50 mM
7	D2O	natural abundance	10 %
8	Copsin	[U-13C; U-15N]
9	H2O	natural abundance	90 %

Chem. Shift Complete4

Sequence coverage: 98.2 %, Completeness: 90.3 %, Completeness (bb): 84.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.3 % (2063 of 2284)	98.6 % (1167 of 1184)	76.6 % (665 of 868)	99.6 % (231 of 232)
Backbone	84.5 % (1116 of 1320)	97.8 % (450 of 460)	70.4 % (456 of 648)	99.1 % (210 of 212)
Sidechain	97.9 % (1139 of 1164)	98.6 % (714 of 724)	96.4 % (405 of 420)	100.0 % (20 of 20)
Aromatic	88.9 % (64 of 72)	100.0 % (36 of 36)	77.8 % (28 of 36)
Methyl	95.7 % (176 of 184)	95.7 % (88 of 92)	95.7 % (88 of 92)

1. entity

XNCPTRRGLC VTSGLTACRN HCRSCHRGDV GCVRCSNAQC TGFLGTTCTC INPCPRC

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	D2O	natural abundance	100 %
4	Copsin	[U-13C; U-15N]

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	sodium phosphate	natural abundance	20 mM
6	sodium chloride	natural abundance	50 mM
7	D2O	natural abundance	10 %
8	Copsin	[U-13C; U-15N]
9	H2O	natural abundance	90 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	-0.14 ppm	na	indirect	0.2514495
¹H	DSS	methyl protons	-0.14 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	-0.14 ppm	na	indirect	0.1013291

Referencing offset: -0.17 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	-0.14 ppm	na	indirect	0.2514495
¹H	DSS	methyl protons	-0.14 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	-0.14 ppm	na	indirect	0.1013291

Referencing offset: -0.17 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	-0.14 ppm	na	indirect	0.2514495
¹H	DSS	methyl protons	-0.14 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	-0.14 ppm	na	indirect	0.1013291

Referencing offset: 0.02 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MN5, Strand ID: A Detail

Release date

2015-08-31

Citation

Copsin, a novel peptide-based fungal antibiotic interfering with the peptidoglycan synthesis
Essig, A., Hofmann, D., Muench, D., Gayathri, S., Sahl, H., Wider, G., Schneider, T., Aebi, M.
J. Biol. Chem. (2014), 289, 34953-34964, PubMed 25342741 , DOI 10.1074/jbc.M114.599878 , Abstract

Related entities 1. Copsin, : 1 : 6 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC