BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18379

Title: Solution Structures of the IIA(Chitobiose)-HPr complex of the N,N'-Diacetylchitobiose Branch of the Escherichia coli Phosphotransferase System   PubMed: 22593574

Deposition date: 2012-04-06 Original release date: 2012-06-14

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

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).

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pet11

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

Data sets:
  • assigned_chemical_shifts
Data typeCount
13C chemical shifts689
15N chemical shifts181
1H chemical shifts998

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1IIAChb, 11
2IIAChb, 21
3IIAChb, 31
4HPR2
5PHEOPHYTIN A3
64-TRIFLUOROMETHYLANILINE4

Entities:

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

1   ALAGLUGLULEUGLUGLUVALVALMETGLY
2   LEUILEILEASNSERGLYGLNALAARGSER
3   LEUALATYRALAALALEULYSGLNALALYS
4   GLNGLYASPPHEALAALAALALYSALAMET
5   METASPGLNSERARGMETALALEUASNGLU
6   ALAHISLEUVALGLNTHRLYSLEUILEGLU
7   GLYASPALAGLYGLUGLYLYSMETLYSVAL
8   SERLEUVALLEUVALHISALAGLNLEUHIS
9   LEUMETTHRSERMETLEUALAARGGLULEU
10   ILETHRGLULEUILEGLULEUHISGLULYS
11   LEULYSALA

Entity 2, HPR 85 residues - 9129.425 Da.

1   METPHEGLNGLNGLUVALTHRILETHRALA
2   PROASNGLYLEUHISTHRARGPROALAALA
3   GLNPHEVALLYSGLUALALYSGLYPHETHR
4   SERGLUILETHRVALTHRSERASNGLYLYS
5   SERALASERALALYSSERLEUPHELYSLEU
6   GLNTHRLEUGLYLEUTHRGLNGLYTHRVAL
7   VALTHRILESERALAGLUGLYGLUASPGLU
8   GLNLYSALAVALGLUHISLEUVALLYSLEU
9   METALAGLULEUGLU

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
c13-c12 edited/filted NOESYsample_1isotropicsample_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

Related Database Links:

BMRB 17274 17095 17274 2060 2371 29 4264
PDB
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 P0AA04

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts