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Found 1 Document (0.455 seconds)

BMRB: 30432

6COT

CSP2-d10

Authors

Yang, Y.

Assembly

Competence-stimulating peptide type 1

Entity

1. Competence-stimulating peptide type 1 (polymer, Thiol state: not present), 17 monomers, 2178.685 Da Detail

EMRISRIILD FLFLRKK

Formula weight

2178.685 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: 58.2 %, Completeness (bb): 74.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	58.2 % (139 of 239)	73.4 % (94 of 128)	33.0 % (31 of 94)	82.4 % (14 of 17)
Backbone	74.5 % (76 of 102)	91.2 % (31 of 34)	60.8 % (31 of 51)	82.4 % (14 of 17)
Sidechain	51.3 % (79 of 154)	67.0 % (63 of 94)	26.7 % (16 of 60)
Aromatic	15.0 % (3 of 20)	30.0 % (3 of 10)	0.0 % (0 of 10)
Methyl	45.8 % (11 of 24)	91.7 % (11 of 12)	0.0 % (0 of 12)

1. Competence-stimulating peptide type 2

EMRISRIILD FLFLRKK

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 2 mutant-CSP2d10, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DPC	D		250 mM
2	competence stimulating peptide type 2 mutant-CSP2d10	natural abundance		1.9 mM

Release date

2018-07-16

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 : 1 : 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_30432_6cot.nef
Input source #2: Coordindates	6cot.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	Error

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)
1:9:LEU:C	1:10:DAS:N	unknown	unknown	n/a
1:10:DAS:C	1:11:PHE:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	10	DAS	D-ASPARTIC ACID	Coordinates

Sequence alignments

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

--------10-------
EMRISRIILXFLFLRKK
|||||||||||||||||
EMRISRIILXFLFLRKK

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_30432_6cot.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Error	139		88.2 (chain: A, length: 17)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	890 (1)	noe	88.2 (chain: A, length: 17)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	2 (1)	hbond	11.8 (chain: A, length: 17)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	Warning	4 (4)	.	23.5 (chain: A, length: 17)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Error
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 88.2%
- Total number of assignments
  - ¹H chemical shifts: 94
  - ¹³C chemical shifts: 31
  - ¹⁵N chemical shifts: 14
- 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: 17, Sequence coverage: 88.2%
- Total number of restraints: 857
- Weight of restraints: 1.0 (857)
- Potential type of restraints: square-well-parabolic (857)
- Range of distance target values: 2.2, 5.0 (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: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 11.8%
  - Total number of restraints: 2
  - Weight of restraints: 1.0 (2)
  - Potential type of restraints: square-well-parabolic (2)
  - 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: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 23.5%
- Total number of restraints: 4
- Total number of restraints per polymer type: 4
- Weight of restraints: 1.0 (4)
- Potential type of restraints: square-well-parabolic (4)
- Dihedral angle restraints per residue

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

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Found 1 Document (0.455 seconds)

BMRB: 30432

Sample

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

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail