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Found 1 Document (0.497 seconds)

BMRB: 30431

6COS

CSP1-f11

Authors

Yang, Y.

Assembly

Competence-stimulating peptide type 1

Entity

1. Competence-stimulating peptide type 1 (polymer, Thiol state: not present), 17 monomers, 2242.686 Da Detail

EMRLSKFFRD XILQRKK

Formula weight

2242.686 Da

Source organism

Streptococcus pneumoniae

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 88.2 %, Completeness: 55.7 %, Completeness (bb): 64.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	55.7 % (127 of 228)	74.4 % (93 of 125)	32.6 % (28 of 86)	35.3 % (6 of 17)
Backbone	64.6 % (62 of 96)	87.5 % (28 of 32)	58.3 % (28 of 48)	37.5 % (6 of 16)
Sidechain	53.4 % (79 of 148)	69.9 % (65 of 93)	25.9 % (14 of 54)	0.0 % (0 of 1)
Aromatic	25.0 % (5 of 20)	50.0 % (5 of 10)	0.0 % (0 of 10)
Methyl	50.0 % (6 of 12)	100.0 % (6 of 6)	0.0 % (0 of 6)

1. entity 1

EMRLSKFFRD XILQRKK

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 - CSP1f11, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DPC	D		250 mM
2	competence stimulating peptide type 1 mutant - CSP1f11	natural abundance		1.9 mM

Release date

2018-08-08

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

Entries sharing articles BMRB: 10 entries Detail

  BMRB: 30416 released on 2018-07-16
    Title CSP1
  BMRB: 30432 released on 2018-07-16
    Title CSP2-d10
  BMRB: 30433 released on 2018-07-16
    Title CSP2-E1Ad10
  BMRB: 30434 released on 2018-07-16
    Title CSP2-l14
  BMRB: 30427 released on 2018-05-28
    Title CSP1-E1A
  BMRB: 30428 released on 2018-05-28
    Title CSP1-R3A
  BMRB: 30429 released on 2018-05-28
    Title CSP1-K6A
  BMRB: 30430 released on 2018-05-28
    Title CSP1-F11A
  BMRB: 30435 released on 2018-05-28
    Title CSP1
  BMRB: 27365 released on 2018-01-17
    Title CSP1_DPC

Related entities 1. Competence-stimulating peptide type 1, : 1 : 10 : 3 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_30431_6cos.nef
Input source #2: Coordindates	6cos.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)
1:10:ASP:C	1:11:DPN:N	unknown	unknown	n/a
1:11:DPN:C	1:12:ILE:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	11	DPN	D-PHENYLALANINE	Assigned chemical shifts, Coordinates

Sequence alignments

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

--------10-------
EMRLSKFFRDXILQRKK
|||||||||||||||||
EMRLSKFFRDXILQRKK

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_30431_6cos.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	Warning	135		94.1 (chain: A, length: 17)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	973 (1)	noe	88.2 (chain: A, length: 17)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	6 (1)	hbond	35.3 (chain: A, length: 17)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	22 (22)	.	70.6 (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: 6
- 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

Comp_index_ID	Comp_ID
11	DPN

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	125	93	74.4
¹³C chemical shifts	86	28	32.6
¹⁵N chemical shifts	20	6	30.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	28	87.5
¹³C chemical shifts	32	14	43.8
¹⁵N chemical shifts	16	6	37.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	93	65	69.9
¹³C chemical shifts	54	14	25.9
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	7	100.0
¹³C chemical shifts	7	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	5	50.0
¹³C chemical shifts	10	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- 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: 933
- Weight of restraints: 1.0 (933)
- Potential type of restraints: square-well-parabolic (933)
- 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_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 35.3%
  - Total number of restraints: 6
  - Weight of restraints: 1.0 (6)
  - Potential type of restraints: square-well-parabolic (6)
  - 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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 70.6%
- Total number of restraints: 22
- Total number of restraints per polymer type: 22
- Weight of restraints: 1.0 (22)
- Potential type of restraints: square-well-parabolic (22)
- 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 (0.497 seconds)

BMRB: 30431

Sample

Entries sharing articles BMRB: 10 entries Detail

Related entities 1. Competence-stimulating peptide type 1, : 1 : 10 : 3 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail