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BMRB: 30429

6COQ

CSP1-K6A

Authors

Yang, Y.

Assembly

Competence-stimulating peptide type 1

Entity

1. Competence-stimulating peptide type 1 (polymer, Thiol state: not present), 17 monomers, 2185.592 Da Detail

EMRLSAFFRD FILQRKK

Formula weight

2185.592 Da

Source organism

Streptococcus pneumoniae

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.1 %, Completeness: 61.4 %, Completeness (bb): 75.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	61.4 % (145 of 236)	78.0 % (99 of 127)	33.0 % (30 of 91)	88.9 % (16 of 18)
Backbone	75.5 % (77 of 102)	94.1 % (32 of 34)	58.8 % (30 of 51)	88.2 % (15 of 17)
Sidechain	55.0 % (83 of 151)	72.0 % (67 of 93)	26.3 % (15 of 57)	100.0 % (1 of 1)
Aromatic	23.3 % (7 of 30)	46.7 % (7 of 15)	0.0 % (0 of 15)
Methyl	57.1 % (8 of 14)	100.0 % (7 of 7)	14.3 % (1 of 7)

1. Competence-stimulating peptide type 1

EMRLSAFFRD FILQRKK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 250 mM D DPC, 1.9 mM competence stimulating peptide type 1 mutant-CSP1K6A, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DPC	natural abundance		250 mM
2	competence stimulating peptide type 1 mutant-CSP1K6A	natural abundance		1.9 mM

Release date

2018-05-28

Citation

Structural Characterization of Competence-Stimulating Peptide Analogues Reveals Key Features for ComD1 and ComD2 Receptor Binding in Streptococcus pneumoniae
Yang, Y., Cornilescu, G., Tal-Gan, Y.
Biochemistry (2018), 57, 5359-5369, PubMed 30125091 , DOI 10.1021/acs.biochem.8b00653 , Abstract

Related entities 1. Competence-stimulating peptide type 1, : 1 : 11 : 2 entities Detail

Experiments performed 5 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30429_6coq.nef
Input source #2: Coordindates	6coq.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-------
EMRLSAFFRDFILQRKK
|||||||||||||||||
EMRLSAFFRDFILQRKK

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_30429_6coq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	148		94.1 (chain: A, length: 17)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1585 (1)	noe	94.1 (chain: A, length: 17)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	12 (1)	hbond	58.8 (chain: A, length: 17)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	29 (29)	.	88.2 (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: 94.1%
- Total number of assignments
  - ¹H chemical shifts: 99
  - ¹³C chemical shifts: 30
  - ¹⁵N chemical shifts: 19
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	127	99	78.0
¹³C chemical shifts	91	30	33.0
¹⁵N chemical shifts	21	19	90.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	32	94.1
¹³C chemical shifts	34	15	44.1
¹⁵N chemical shifts	17	15	88.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	93	67	72.0
¹³C chemical shifts	57	15	26.3
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	7	87.5
¹³C chemical shifts	8	1	12.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	7	46.7
¹³C chemical shifts	15	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%
- Total number of restraints: 1492
- Weight of restraints: 1.0 (1492)
- Potential type of restraints: square-well-parabolic (1492)
- Range of distance target values: 2.2, 5.1 (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: 17, Sequence coverage: 58.8%
  - Total number of restraints: 12
  - Weight of restraints: 1.0 (12)
  - Potential type of restraints: square-well-parabolic (12)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - 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: 17, Sequence coverage: 88.2%
- Total number of restraints: 29
- Total number of restraints per polymer type: 29
- Weight of restraints: 1.0 (29)
- Potential type of restraints: square-well-parabolic (29)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CSP, SIGNALING PROTEIN, pneumococcus, quorum sensing, signaling molecule

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Found 1 Document (0.47 seconds)

BMRB: 30429

Sample

Related entities 1. Competence-stimulating peptide type 1, : 1 : 11 : 2 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail