BMRB Entry 18871

Name: Solution structure of a chaperone in type III secretion system
Published: 2013-04-08

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PDB ID: 2m1n
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18871
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of a chaperone in type III secretion system

Deposition date:

2012-12-03

Original release date:

2013-04-08

Authors:

Chen, Li; Economou, Anastassios; Kalodimos, Charalampos G.

Citation:

Citation: Chen, Li; Ai, Xuanjun; Portaliou, Athina; Minetti, Conceicao A.S.A.; Remeta, David P.; Economou, Anastassios; Kalodimos, Charalampos G.. "Substrate-Activated Conformational Switch on Chaperones Encodes a Targeting Signal in Type III Secretion" Cell. Rep. 3, 709-715 (2013).
PubMed: 23523349

Assembly members:

Assembly members:
CesAB, polymer, 107 residues, 12260.241 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pETDuet-1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CesAB: MSIVSQTRNKELLLKKIDSL IEAIKKIIAEFDVVKESVNE LSEKAKTDPQAAEKLNKLIE GYTYGEERKLYDSALSKIEK LIETLSPARSKSQSTMNQRN RNNRKIV

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	203
15N chemical shifts	60
1H chemical shifts	60

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	chaperone in type III secretion system, 1	1
2	chaperone in type III secretion system, 2	1

Entities:

Entity 1, chaperone in type III secretion system, 1 107 residues - 12260.241 Da.

1

MET

SER

ILE

VAL

SER

GLN

THR

ARG

ASN

LYS

2

GLU

LEU

LYS

ILE

ASP

SER

LEU

3

ILE

GLU

ALA

ILE

LYS

ILE

ALA

GLU

4

PHE

ASP

VAL

LYS

GLU

SER

VAL

ASN

GLU

5

LEU

SER

GLU

LYS

ALA

LYS

THR

ASP

PRO

GLN

6

ALA

GLU

LYS

LEU

ASN

LYS

LEU

ILE

GLU

7

GLY

TYR

THR

TYR

GLY

GLU

ARG

LYS

LEU

8

TYR

ASP

SER

ALA

LEU

SER

LYS

ILE

GLU

LYS

9

LEU

ILE

GLU

THR

LEU

SER

PRO

ALA

ARG

SER

10

LYS

SER

GLN

SER

THR

MET

ASN

GLN

ARG

ASN

11

ARG

ASN

ARG

LYS

ILE

VAL

Samples:

sample_1: CesAB (Type III secretion system, chaperone for EspA and EspB), [U-13C; U-15N; U-2H], 13CH3-Ala, Ile, Val, Leu, 500 mM; KPi 50 mM; KCl 300 mM

sample_conditions_1: ionic strength: 0.3 M; pH: 6.5; pressure: 1 atm; temperature: 321 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HMQC-NOESY-HMQC	sample_1	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

Bruker Avance 700 MHz

BMRB	17856
PDB	2LHK 2M1N
DBJ	BAB38009 BAI37555
EMBL	CAG17512 CAS11514 CAX18596 CAX18671 CAX18751
GB	AAC31531 AAC38366 AAG58850 ACG59648 ACG59706
REF	NP_312613 WP_000029559 WP_032306487 WP_032310654 WP_032316691