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BMRB: 17856

2LHK

Structural analysis of a chaperone in type III secretion system

Authors

Chen, L., Economou, A., Kalodimos, C.G.

Assembly

CesAB

Entity

1. CesAB (polymer, Thiol state: not present), 107 monomers, 12297.94 × 2 Da Detail

MSIVSQTRNK ELLDKKIRSE IEAIKKIIAE FDVVKESVNE LSEKAKTDPQ AAEKLNKLIE GYTYGEERKL YDSALSKIEK LIETLSPARS KSQSTMNQRN RNNRKIV

Total weight

24595.88 Da

Max. entity weight

12297.94 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.3 %, Completeness: 36.7 %, Completeness (bb): 59.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	36.7 % (477 of 1299)	23.9 % (165 of 691)	44.1 % (217 of 492)	81.9 % (95 of 116)
Backbone	59.9 % (382 of 638)	51.4 % (110 of 214)	55.5 % (177 of 319)	90.5 % (95 of 105)
Sidechain	14.2 % (109 of 766)	11.5 % (55 of 477)	19.4 % (54 of 278)	0.0 % (0 of 11)
Aromatic	0.0 % (0 of 34)	0.0 % (0 of 17)	0.0 % (0 of 17)
Methyl	59.2 % (71 of 120)	58.3 % (35 of 60)	60.0 % (36 of 60)

1. CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)

MSIVSQTRNK ELLDKKIRSE IEAIKKIIAE FDVVKESVNE LSEKAKTDPQ AAEKLNKLIE GYTYGEERKL YDSALSKIEK LIETLSPARS KSQSTMNQRN RNNRKIV

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

Protein Blocks Logo

Calculated from 15 models in PDB: 2LHK, Strand ID: A, B Detail

Release date

2012-01-04

Citation

Structural instability tuning as a regulatory mechanism in protein-protein interactions
Chen, L., Balabanidou, V., Remeta, D.P., Minetti, C.A.S.A., Portaliou, A.G., Economou, A., Kalodimos, C.G.
Mol. Cell (2011), 44, 734-744, PubMed 22152477 , DOI 10.1016/j.molcel.2011.09.022 , Abstract

Related entities 1. CesAB, : 1 : 2 : 2 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

2 3D HNCO

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

3 3D HNCA

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

4 2D 1H-13C HSQC

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

5 3D C(CO)NH

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

6 3D HNCACB

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

7 3D HN(CO)CA

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

8 3D H(CCO)NH

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

9 3D 1H-15N NOESY

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

10 3D 1H-13C NOESY

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 Pa, Temperature 299 K, pH 6.5, Details 50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O

#	Name	Isotope labeling	Type	Concentration
1	CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)	[U-13C; U-15N; U-2H]		0.5 ~ 1.0 mM
2	phosphate buffer	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	H2O	natural abundance		93 %
5	D2O	natural abundance		7 %
6	KCl	natural abundance		300 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17856_2lhk.nef
Input source #2: Coordindates	2lhk.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--------20--------30--------40--------50--------60--------70--------80--------90-------100
MSIVSQTRNKELLDKKIRSEIEAIKKIIAEFDVVKESVNELSEKAKTDPQAAEKLNKLIEGYTYGEERKLYDSALSKIEKLIETLSPARSKSQSTMNQRN
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSIVSQTRNKELLDKKIRSEIEAIKKIIAEFDVVKESVNELSEKAKTDPQAAEKLNKLIEGYTYGEERKLYDSALSKIEKLIETLSPARSKSQSTMNQRN

-------
RNNRKIV
|||||||
RNNRKIV

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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MSIVSQTRNKELLDKKIRSEIEAIKKIIAEFDVVKESVNELSEKAKTDPQAAEKLNKLIEGYTYGEERKLYDSALSKIEKLIETLSPARSKSQSTMNQRN
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSIVSQTRNKELLDKKIRSEIEAIKKIIAEFDVVKESVNELSEKAKTDPQAAEKLNKLIEGYTYGEERKLYDSALSKIEKLIETLSPARSKSQSTMNQRN

-------
RNNRKIV
|||||||
RNNRKIV

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	107	0	0	100.0
B	B	107	0	0	100.0

Content subtype: combined_17856_2lhk.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	415		95.3 (chain: B, length: 107)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	184 (1)	noe	42.1 (chain: A, length: 107), 42.1 (chain: B, length: 107)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	176 (1)	hbond	54.2 (chain: A, length: 107), 54.2 (chain: B, length: 107)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	192 (192)	.	55.1 (chain: A, length: 107), 55.1 (chain: B, length: 107)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 107, Sequence coverage: 95.3%
- Total number of assignments
  - ¹H chemical shifts: 130
  - ¹³C chemical shifts: 191
  - ¹⁵N chemical shifts: 94
- Completeness of assignments
  - Entity_assemble_ID: B
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: B

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 42.1%
  - Entity_assembly_ID: B, Chain length: 107, Sequence coverage: 42.1%
- Total number of restraints: 184
- Weight of restraints: 1.0 (184)
- Potential type of restraints: square-well-parabolic (184)
- Range of distance target values: 3.0, 4.5 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_5
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 54.2%
    - Entity_assembly_ID: B, Chain length: 107, Sequence coverage: 54.2%
  - Total number of restraints: 176
  - Weight of restraints: 1.0 (176)
  - Potential type of restraints: square-well-parabolic (176)
  - Range of distance target values: 2.02, 3.62 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - 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: 107, Sequence coverage: 55.1%
  - Entity_assembly_ID: B, Chain length: 107, Sequence coverage: 55.1%
- Total number of restraints: 192
- Total number of restraints per polymer type: 192
- Weight of restraints: 1.0 (192)
- Potential type of restraints: square-well-parabolic (192)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords helix bundle