BMRBj - BMREntryMaster

	Total	¹H
All	84.8 % (112 of 132)	84.8 % (112 of 132)
Backbone	84.1 % (37 of 44)	84.1 % (37 of 44)
Sidechain	85.2 % (75 of 88)	85.2 % (75 of 88)
Aromatic	80.0 % (16 of 20)	80.0 % (16 of 20)
Methyl	100.0 % (9 of 9)	100.0 % (9 of 9)

1. signaling peptide UA159sp

SGSLSTFFRL FNRSFTQALG KX

Show sample condition

Sample

Solvent system 100% TFE, Pressure 1 atm, Temperature 298 K, Details 2mM peptide, 100% TFE

#	Name	Isotope labeling	Type	Concentration
1	signaling peptide UA159sp	none		2 mM
2	TFE	none		100 %

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Calculated from 34 models in PDB: 2I2J, Strand ID: A Detail

Release date

2007-01-31

Citation

Structure-activity analysis of quorum-sensing signaling peptides from Streptococcus mutans
Syvitski, R.T., Tian, X., Sampara, K., Salman, A., Lee, S.F., Jakeman, D.L., Li, Y.
J. Bacteriol. (2007), 189, 1441-1450, PubMed 16936029 , DOI 10.1128/JB.00832-06 , Abstract

Related entities 1. UA159, : 1 : 1 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15068_2i2j.nef
Input source #2: Coordindates	2i2j.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	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)
1:21:LYS:C	1:22:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	22	NH2	AMINO GROUP	Coordinates

Sequence alignments

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

--------10--------20--
SGSLSTFFRLFNRSFTQALGKX
||||||||||||||||||||||
SGSLSTFFRLFNRSFTQALGKX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	22	0	0	100.0

Content subtype: combined_15068_2i2j.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	112		81.8 (chain: A, length: 22)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	365 (1)	noe	77.3 (chain: A, length: 22)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	12 (1)	hbond	72.7 (chain: A, length: 22)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	14 (14)	.	68.2 (chain: A, length: 22)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 81.8%
- Total number of assignments
  - ¹H chemical shifts: 112
- Completeness of assignments
- 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: 22, Sequence coverage: 77.3%
- Total number of restraints: 358
- Weight of restraints: 1.0 (358)
- Potential type of restraints: square-well-parabolic (358)
- Range of distance target values: 1.95, 5.8 (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
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 72.7%
  - Total number of restraints: 12
  - Weight of restraints: 1.0 (12)
  - Potential type of restraints: square-well-parabolic (12)
  - Range of distance target values: 1.55, 1.55 (Å)
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 68.2%
- Total number of restraints: 14
- Total number of restraints per polymer type: 14
- Weight of restraints: 1.0 (14)
- Potential type of restraints: square-well-parabolic (14)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords helix

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Found 1 Document (0.433 seconds)

BMRB: 15068

Sample

Related entities 1. UA159, : 1 : 1 entities Detail

Experiments performed 3 experiments Detail

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Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail