BMRB Entry 18379
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PDB ID:
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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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
Entity Sequences (FASTA):
entity_1: AEELEEVVMGLIINSGQARS
LAYAALKQAKQGDFAAAKAM
MDQSRMALNEAHLVQTKLIE
GDAGEGKMKVSLVLVHAQLH
LMTSMLARELITELIELHEK
LKA
entity_2: MFQQEVTITAPNGLHTRPAA
QFVKEAKGFTSEITVTSNGK
SASAKSLFKLQTLGLTQGTV
VTISAEGEDEQKAVEHLVKL
MAELE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 689 |
| 15N chemical shifts | 181 |
| 1H chemical shifts | 998 |
Additional metadata:
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 | GLU | LEU | GLU | GLU | VAL | VAL | MET | GLY | ||||
| 2 | LEU | ILE | ILE | ASN | SER | GLY | GLN | ALA | ARG | SER | ||||
| 3 | LEU | ALA | TYR | ALA | ALA | LEU | LYS | GLN | ALA | LYS | ||||
| 4 | GLN | GLY | ASP | PHE | ALA | ALA | 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 | GLN | GLU | VAL | THR | ILE | THR | ALA | ||||
| 2 | PRO | ASN | GLY | LEU | HIS | THR | ARG | PRO | ALA | 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
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 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts