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Found 1 Document (0.309 seconds) for PDB ID: 1037

BMRB: 21037

AIP-III_DF5

Authors

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

Assembly

AIP-III DF5

Entity

1. AIP-III DF5 (polymer, Thiol state: all other bound), 7 monomers, 836.9953 Da Detail

INCDXLL

Formula weight

836.9953 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: 85.7 %, Completeness: 88.6 %, Completeness (bb): 91.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	88.6 % (31 of 35)	88.6 % (31 of 35)
Backbone	91.7 % (11 of 12)	91.7 % (11 of 12)
Sidechain	87.0 % (20 of 23)	87.0 % (20 of 23)
Methyl	100.0 % (6 of 6)	100.0 % (6 of 6)

1. AIP-III DF5

INCDXLL

Show sample condition

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	AIP-III_DF5	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	bmr21037_3.str
Input source #2: Coordindates	bmr21037.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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	5	DPN	D-PHENYLALANINE	Assigned chemical shifts, Coordinates

Sequence alignments

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

-------
INCDXLL
|||||||
INCDXLL

Chain assignments

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

Content subtype: bmr21037_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	AIP-III_DF5_assignments	Warning	52		100.0 (chain: 1, length: 7)
1	Chemical shift references	chemical_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: AIP-III_DF5_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: 52
- 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

Comp_index_ID	Comp_ID
5	DPN

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	31	88.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	11	91.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	23	20	87.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0

Keywords autoinducing peptide DF5

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Found 1 Document (0.309 seconds) for PDB ID: 1037

BMRB: 21037

Sample

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail