BMRB Entry 18379

Name: Solution Structures of the IIA(Chitobiose)-HPr complex of the N,N&#039;-Diacetylchitobiose Branch of the Escherichia coli Phosphotransferase System
Published: 2012-06-14

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PDB ID: 2lrk
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18379
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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 Structures of the IIA(Chitobiose)-HPr complex of the N,N'-Diacetylchitobiose Branch of the Escherichia coli Phosphotransferase System

Deposition date:

2012-04-06

Original release date:

2012-06-14

Authors:

Jung, Young-Sang; Cai, Mengli; Clore, Marius

Citation:

Citation: Jung, Young-Sang; Cai, Mengli; Clore, G. Marius. "Solution structure of the IIAChitobiose-HPr complex of the N,N'-diacetylchitobiose branch of the Escherichia coli phosphotransferase system." J. Biol. Chem. 287, 23819-23829 (2012).
PubMed: 22593574

Assembly members:

Assembly members:
entity_1, polymer, 103 residues, 11256.266 Da.
entity_2, polymer, 85 residues, 9129.425 Da.
entity_PHO, non-polymer, 871.200 Da.
entity_ANI, non-polymer, 161.124 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: pet11

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AEELEEVVMGLIINSGQARS LAYAALKQAKQGDFAAAKAM MDQSRMALNEAHLVQTKLIE GDAGEGKMKVSLVLVHAQLH LMTSMLARELITELIELHEK LKA
entity_2: MFQQEVTITAPNGLHTRPAA QFVKEAKGFTSEITVTSNGK SASAKSLFKLQTLGLTQGTV VTISAEGEDEQKAVEHLVKL MAELE

Data sets:

assigned_chemical_shifts
- IIAChb

Data type	Count
13C chemical shifts	689
15N chemical shifts	181
1H chemical shifts	998

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	IIAChb, 1	1
2	IIAChb, 2	1
3	IIAChb, 3	1
4	HPR	2
5	PHEOPHYTIN A	3
6	4-TRIFLUOROMETHYLANILINE	4

Entities:

Entity 1, IIAChb, 1 103 residues - 11256.266 Da.

1

ALA

GLU

LEU

GLU

VAL

MET

GLY

2

LEU

ILE

ASN

SER

GLY

GLN

ALA

ARG

SER

3

LEU

ALA

TYR

ALA

LEU

LYS

GLN

ALA

LYS

4

GLN

GLY

ASP

PHE

ALA

LYS

ALA

MET

5

MET

ASP

GLN

SER

ARG

MET

ALA

LEU

ASN

GLU

6

ALA

HIS

LEU

VAL

GLN

THR

LYS

LEU

ILE

GLU

7

GLY

ASP

ALA

GLY

GLU

GLY

LYS

MET

LYS

VAL

8

SER

LEU

VAL

LEU

VAL

HIS

ALA

GLN

LEU

HIS

9

LEU

MET

THR

SER

MET

LEU

ALA

ARG

GLU

LEU

10

ILE

THR

GLU

LEU

ILE

GLU

LEU

HIS

GLU

LYS

11

LEU

LYS

ALA

Entity 2, HPR 85 residues - 9129.425 Da.

1

MET

PHE

GLN

GLU

VAL

THR

ILE

THR

ALA

2

PRO

ASN

GLY

LEU

HIS

THR

ARG

PRO

ALA

3

GLN

PHE

VAL

LYS

GLU

ALA

LYS

GLY

PHE

THR

4

SER

GLU

ILE

THR

VAL

THR

SER

ASN

GLY

LYS

5

SER

ALA

SER

ALA

LYS

SER

LEU

PHE

LYS

LEU

6

GLN

THR

LEU

GLY

LEU

THR

GLN

GLY

THR

VAL

7

VAL

THR

ILE

SER

ALA

GLU

GLY

GLU

ASP

GLU

8

GLN

LYS

ALA

VAL

GLU

HIS

LEU

VAL

LYS

LEU

9

MET

ALA

GLU

LEU

GLU

Entity 3, PHEOPHYTIN A - C55 H74 N4 O5 - 871.200 Da.

1

PHO

Entity 4, 4-TRIFLUOROMETHYLANILINE - C7 H6 F3 N - 161.124 Da.

1

ANI

Samples:

sample_1: IIAChb, [U-99% 13C; U-99% 15N], 1.0 mM; HPR, [U-99% 13C; U-99% 15N], 1.0 mM; PHEOPHYTIN A 1.0 mM; 4-TRIFLUOROMETHYLANILINE 1.0 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.02 M; pH: 7.4; pressure: 1 atm; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
c13-c12 edited/filted NOESY	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR NIH, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Garrett, Schwieters, Kuszewski, Tjandra and Clore - chemical shift assignment, data analysis, geometry optimization

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 800 MHz
Bruker Avance 900 MHz

BMRB	17274 17095 17274 2060 2371 29 4264
PDB	1WCR 2LRK 2LRL 2WWV 2WY2 1CM2 1CM3 1GGR 1HDN 1J6T 1OPD 1PFH 1POH 1VRC 2JEL 2LRK 2LRL 2XDF 3CCD 3EZA 3EZB 3EZE
DBJ	BAA15517 BAB35865 BAG77430 BAI25752 BAI30730 BAA16289 BAB36710 BAB92987 BAG78230 BAH64556
EMBL	CAA37071 CAP76230 CAQ32210 CAQ98653 CAR03096 CAA32865 CAA35818 CAD07663 CAG73805 CAH21953
GB	AAA23551 AAA23552 AAA23553 AAA23554 AAA23555 AAA23655 AAA24384 AAA24438 AAA24440 AAA27052
REF	NP_310469 NP_416250 NP_707375 WP_000522898 WP_000968907 NP_288977 NP_311314 NP_416910 NP_456968 NP_461366
SP	P69791 P69792 P69793 P69794 P0AA04 P0AA05 P0AA06 P0AA07 P0AA08
PIR	AE0810
PRF	1107231B
AlphaFold	P69791 P69792 P69793 P69794 P0AA04 P0AA05 P0AA06 P0AA07 P0AA08 P69791 P69792 P69793 P69794 P0AA04 P0AA05 P0AA06 P0AA07 P0AA08