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BMRB: 18970

2M3N

peptide leucine arginine

Authors

Assembly

peptide

Entity

1. peptide (polymer), 18 monomers, 2137.569 Da Detail

LVRGCWTKSY PPKPCFVR

Formula weight

2137.569 Da

Source organism

Exptl. method

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 64.8 %, Completeness (bb): 74.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	64.8 % (138 of 213)	75.4 % (92 of 122)	50.5 % (46 of 91)
Backbone	74.7 % (65 of 87)	97.1 % (33 of 34)	60.4 % (32 of 53)
Sidechain	60.1 % (86 of 143)	67.0 % (59 of 88)	49.1 % (27 of 55)
Aromatic	13.8 % (4 of 29)	13.3 % (2 of 15)	14.3 % (2 of 14)
Methyl	85.7 % (12 of 14)	85.7 % (6 of 7)	85.7 % (6 of 7)

1. entity

LVRGCWTKSY PPKPCFVR

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 1mM

#	Name	Isotope labeling	Type	Concentration
4	D2O	natural abundance		100 %
5	peptide	natural abundance		1 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 2M3N, Strand ID: A Detail

Release date

2013-09-09

Citation

Therapeutic potential of the peptide leucine arginine as a new nonplant bowman-birk-like serine protease inhibitor
Rothemund, S., Sonnichsen, F.D., Polte, T.
J. Med. Chem. (2013), 56, 6732-6744, PubMed 23988198 , DOI 10.1021/jm4005362 , Abstract

Related entities 1. peptide, : 1 : 1 : 4 entities Detail

Experiments performed 10 experiments Detail

1 2D DQF-COSY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

2 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

3 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 293 K, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

4 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 310 K, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

5 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

6 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 293 K, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

7 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 310 K, Details pH 3.5 concentration 1mM

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	natural abundance		10 %
3	peptide	natural abundance		1 mM

8 2D DQF-COSY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 1mM

#	Name	Isotope labeling	Type	Concentration
4	D2O	natural abundance		100 %
5	peptide	natural abundance		1 mM

9 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 1mM

#	Name	Isotope labeling	Type	Concentration
4	D2O	natural abundance		100 %
5	peptide	natural abundance		1 mM

10 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz triple resonance cryprobehead

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details pH 3.5 1mM

#	Name	Isotope labeling	Type	Concentration
4	D2O	natural abundance		100 %
5	peptide	natural abundance		1 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18970_2m3n.nef
Input source #2: Coordindates	2m3n.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:5:CYS:SG	A:15:CYS:SG	oxidized, CA 57.01, CB 37.5 ppm	oxidized, CA 55.39, CB 41.095 ppm	2.025

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--------
LVRGCWTKSYPPKPCFVR
||||||||||||||||||
LVRGCWTKSYPPKPCFVR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	18	0	0	100.0

Content subtype: combined_18970_2m3n.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	142		100.0 (chain: A, length: 18)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	196 (1)	noe	100.0 (chain: A, length: 18)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	15 (15)	.	72.2 (chain: A, length: 18)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 98
  - ¹³C chemical shifts: 44
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%
- Total number of restraints: 196
- Weight of restraints: 1.0 (196)
- Potential type of restraints: square-well-parabolic (196)
- Range of distance target values: 1.0, 2.9 (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: 18, Sequence coverage: 72.2%
- Total number of restraints: 15
- Total number of restraints per polymer type: 15
- Weight of restraints: 1.0 (15)
- Potential type of restraints: square-well-parabolic (15)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords bowman birk inhibitor