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BMRB: 36343

7BW5

a new lasso peptide koreensin

Authors

Hemmi, H., Kodani, S.

Assembly

lasso peptide koreensin

Entity

1. lasso peptide koreensin (polymer, Thiol state: not present), 17 monomers, 1670.822 Da Detail

GPKGDFPDVG DGRILAG

Formula weight

1670.822 Da

Source organism

Sphingomonas koreensis

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 99.4 %, Completeness (bb): 98.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	99.4 % (158 of 159)	100.0 % (91 of 91)	98.5 % (67 of 68)
Backbone	98.8 % (82 of 83)	100.0 % (37 of 37)	97.8 % (45 of 46)
Sidechain	100.0 % (88 of 88)	100.0 % (54 of 54)	100.0 % (34 of 34)
Aromatic	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)
Methyl	100.0 % (14 of 14)	100.0 % (7 of 7)	100.0 % (7 of 7)

1. lasso peptide koreensin

GPKGDFPDVG DGRILAG

Show sample condition

Sample

Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

Release date

2020-05-06

Citation

Heterologous production of new lasso peptide koreensin based on genome mining
Fuwa, H., Hemmi, H., Kaweewan, I., Kozaki, I., Honda, H., Kodani, S.
J. Antibiot. (Tokyo). (2020), 74, 42-50, PubMed 32855516 , DOI 10.1038/s41429-020-00363-5 , Abstract

Related entities 1. lasso peptide koreensin, : 1 entities Detail

Experiments performed 10 experiments Detail

1 1D 1H

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

2 1D 13C

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

3 DEPT-135

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

4 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

5 2D 1H-1H NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

6 2D DQF-COSY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

7 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

8 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

9 2D 1H-13C HMBC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

10 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 3.0 mg/mL non labeled koreensin, DMSO

#	Name	Isotope labeling	Type	Concentration
1	koreensin	natural abundance	protein	3.0 mg/mL
2	DMSO-d6	[U-2H]	solvent	100 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_36343_7bw5.nef
Input source #2: Coordindates	7bw5.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
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)

None

Non-standard residues

None

Sequence alignments

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

--------10-------
GPKGDFPDVGDGRILAG
|||||||||||||||||
GPKGDFPDVGDGRILAG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	17	0	0	100.0

Content subtype: combined_36343_7bw5.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	165		100.0 (chain: A, length: 17)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	222 (1)	noe	100.0 (chain: A, length: 17)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	8 (8)	.	76.5 (chain: A, length: 17)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 94
  - ¹³C chemical shifts: 71
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 100.0%
- Total number of restraints: 222
- Weight of restraints: 1.0 (222)
- Potential type of restraints: square-well-parabolic (222)
- Range of distance target values: 2.35, 5.35 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 76.5%
- Total number of restraints: 8
- Total number of restraints per polymer type: 8
- Weight of restraints: 1.0 (8)
- Potential type of restraints: square-well-parabolic (8)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords UNKNOWN FUNCTION, lasso peptide