BMRBj - BMREntryMaster

Found 1 Document (0.364 seconds)

BMRB: 50027

6T33

The unusual structure of Ruminococcin C1 antimicrobial peptide confers activity against clinical pathogens

Authors

Chiumento, S., Roblin, C., Bornet, O., Nouailler, M., Muller, C., Basset, C., Kieffer-Jaquinod, S., Coute, Y., Torelli, S., Le Pape, L., Shunemann, V., Jeannot, K., Nicoletti, C., Iranzo, O., Maresca, M., Giardina, T., Fons, M., Devillard, E., Perrier, J., Atta, M., Guerlesquin, F., Lafond, M., Duarte, V.

Assembly

RUMC1

Entity

1. RUMC1 (polymer, Thiol state: all other bound), 44 monomers, 4330.734 Da Detail

WGCVCSGSTA VANSHNAGPA YCVGYCGNNG VVTRNANANV AKTA

Formula weight

4330.734 Da

Entity Connection

thioether 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	thioether	sing	1:CYS3:SG	1:ASN16:CA
2	thioether	sing	1:CYS5:SG	1:ALA12:CA
3	thioether	sing	1:CYS22:SG	1:LYS42:CA
4	thioether	sing	1:CYS26:SG	1:ARG34:CA

Source organism

[Ruminococcus] gnavus

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.7 %, Completeness: 86.9 %, Completeness (bb): 92.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.9 % (371 of 427)	87.3 % (185 of 212)	85.3 % (139 of 163)	90.4 % (47 of 52)
Backbone	92.4 % (242 of 262)	89.2 % (83 of 93)	95.2 % (120 of 126)	90.7 % (39 of 43)
Sidechain	81.8 % (166 of 203)	85.7 % (102 of 119)	74.7 % (56 of 75)	88.9 % (8 of 9)
Aromatic	53.1 % (17 of 32)	100.0 % (16 of 16)	0.0 % (0 of 15)	100.0 % (1 of 1)
Methyl	91.3 % (42 of 46)	91.3 % (21 of 23)	91.3 % (21 of 23)

1. entity 1

WGCVCSGSTA VANSHNAGPA YCVGYCGNNG VVTRNANANV AKTA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

Release date

2019-10-01

Citation

The unusual structure of Ruminococcin C1 antimicrobial peptide confers clinical properties
Roblin, C., Chiumento, S., Bornet, O., Nouailler, M., Muller, C.S., Jeannot, K., Basset, C., Kieffer-Jaquinod, S., Coute, Y., Torelli, S., Le Pape, L., Schunemann, V., Olleik, H., De La Villeon, B., Sockeel, P., Di Pasquale, E., Nicoletti, C., Vidal, N., Poljak, L., Iranzo, O., Giardina, T., Fons, M., Devillard, E., Polard, P., Maresca, M., Perrier, J., Atta, M., Guerlesquin, F., Lafond, M., Duarte, V.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 19168-19177, PubMed 32719135 , DOI 10.1073/pnas.2004045117 , Abstract

Related entities 1. RUMC1, : 1 : 1 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

3 3D HNCA

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

4 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

6 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

7 3D HNCO

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

8 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

9 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

10 3D HNHA

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

12 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

13 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

14 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

15 2D DQF-COSY

Instrument

Bruker Avance - 600 MHz Bruker Avance III 600 MHz with cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 300 K, pH 6.8, Details 10 mM phosphate buffer pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	RUMC1	[U-100% 13C; U-100% 15N]		0.2 mM
2	phosphate buffer	natural abundance		10 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50027_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
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

None

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)
1:3:CYS:SG	1:16:ASN:CA	oxidized, CA 53.051, CB 35.879 ppm	unknown	n/a
1:5:CYS:SG	1:12:ALA:CA	oxidized, CA 52.632, CB 35.66 ppm	unknown	n/a
1:22:CYS:SG	1:42:LYS:CA	reduced, CA 58.381, CB 31.819 ppm	unknown	n/a
1:26:CYS:SG	1:34:ARG:CA	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr50027_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	407		97.7 (chain: 1, length: 44)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 44, Sequence coverage: 97.7%
- Total number of assignments
  - ¹H chemical shifts: 222
  - ¹³C chemical shifts: 138
  - ¹⁵N chemical shifts: 47
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1