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Found 1 Document (0.218 seconds) for PDB ID: 1039

BMRB: 21039

AIP-III_F5A cyclic peptide

Authors

Tal-Gan, Y., Ivancic, M., Cornilescu, G., Cornilescu, C.C., Blackwell, H.E.

Assembly

AIP-III F5A peptide

Entity

1. AIP-III F5A peptide (polymer, Thiol state: all other bound), 7 monomers, 760.8993 Da Detail

INCDALL

Formula weight

760.8993 Da

Entity Connection

na 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:LEU7:C	1:CYS3:SG

Source organism

Staphylococcus aureus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.1 %, Completeness (bb): 92.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	92.1 % (35 of 38)	92.1 % (35 of 38)
Backbone	92.9 % (13 of 14)	92.9 % (13 of 14)
Sidechain	91.7 % (22 of 24)	91.7 % (22 of 24)
Methyl	100.0 % (7 of 7)	100.0 % (7 of 7)

1. AIP-III F5A

INCDALL

Show sample condition

Sample

Solvent system 70% H2O/ 30% CD3CN, Temperature 298 K, pH 3.65

#	Name	Isotope labeling	Type	Concentration
1	AIP-III_F5A	natural abundance	protein	1 mM
2	H2O			70 %
3	CD3CN			30 %

Release date

2013-12-09

Citation

Structural Characterization of an Autoinducing Peptide and Abiotic Analogs Reveals Key Features Essential for Activation and Inhibition of an AgrC Quorum Sensing Receptor in Staphylococcus aureus
Tal-Gan, Y., Ivancic, M., Cornilescu, G., Cornilescu, C.C., Blackwell, H.E.
J. Am. Chem. Soc.

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr21039_3.str
Input source #2: Coordindates	bmr21039.coor.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)
1:7:LEU:C	1:3:CYS:SG	unknown	unknown	n/a

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): 1 vs Auth_asym_ID (model): A

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INCDALL
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INCDALL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
1	A	7	0	0	100.0

Content subtype: bmr21039_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	AIP-III_F5A_assignments	Warning	49		100.0 (chain: 1, length: 7)
1	Chemical shift references	chemical_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: AIP-III_F5A_assignments
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 7, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 49
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	38	35	92.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	14	13	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	22	91.7

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

Keywords autoinducing peptide F5A

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Found 1 Document (0.218 seconds) for PDB ID: 1039

BMRB: 21039

Sample

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail