BMRB Entry 15837
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15837
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Title: NMR CHEMICAL SHIFT ASSIGNMENTS OF IRON(II) TRANSPORT PROTEIN A FROM CLOSTRIDIUM THERMOCELLUM , NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET VR131
Deposition date: 2008-06-27 Original release date: 2008-08-22
Authors: LIU, GAOHUA; WANG, HUANG; FOOTE, ERICA; JIANG, MEI; XIAO, RONG; SWAPNA, G.V.T; NAIR, RAJESH; EVERETT, JOHN; ACTON, THOMAS; ROST, BURKHARD; Montelione, Gaetano
Citation: LIU, GAOHUA; XIAO, RONG; Montelione, Gaetano. "NMR CHEMICAL SHIFT ASSIGNMENTS OF IRON(II) TRANSPORT PROTEIN A FROM CLOSTRIDIUM THERMOCELLUM , NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET VR131" Not known ., .-..
Assembly members:
IRON(II) TRANSPORT PROTEIN A, polymer, 324 residues, 36536.531 Da.
Natural source: Common Name: Clostridium thermocellum Taxonomy ID: 1515 Superkingdom: Bacteria Kingdom: not available Genus/species: Clostridium thermocellum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
IRON(II) TRANSPORT PROTEIN A: MKLSRLVPGVPARIKRLEVS
GELHEKLVGMGFVPGEEIEI
VQVAPLGDPIVCKIGNRNIT
LRKREADLIEVEVVGGELPL
ILADDGTYEITKLNGGRRFL
FRMKNLGIESGKKIQVSGRR
YYIEGREIDLGYGEATKIWV
RRVSDAGEESHPQKLEHHHH
HHMKLSRLVPGVPARIKRLE
VSGELHEKLVGMGFVPGEEI
EIVQVAPLGDPIVCKIGNRN
ITLRKREADLIEVEVVGGEL
PLILADDGTYEITKLNGGRR
FLFRMKNLGIESGKKIQVSG
RRYYIEGREIDLGYGEATKI
WVRRVSDAGEESHPQKLEHH
HHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 547 |
| 15N chemical shifts | 164 |
| 1H chemical shifts | 1168 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | IRON(II) TRANSPORT PROTEIN A | 1 |
Entities:
Entity 1, IRON(II) TRANSPORT PROTEIN A 324 residues - 36536.531 Da.
| 1 | MET | LYS | LEU | SER | ARG | LEU | VAL | PRO | GLY | VAL | ||||
| 2 | PRO | ALA | ARG | ILE | LYS | ARG | LEU | GLU | VAL | SER | ||||
| 3 | GLY | GLU | LEU | HIS | GLU | LYS | LEU | VAL | GLY | MET | ||||
| 4 | GLY | PHE | VAL | PRO | GLY | GLU | GLU | ILE | GLU | ILE | ||||
| 5 | VAL | GLN | VAL | ALA | PRO | LEU | GLY | ASP | PRO | ILE | ||||
| 6 | VAL | CYS | LYS | ILE | GLY | ASN | ARG | ASN | ILE | THR | ||||
| 7 | LEU | ARG | LYS | ARG | GLU | ALA | ASP | LEU | ILE | GLU | ||||
| 8 | VAL | GLU | VAL | VAL | GLY | GLY | GLU | LEU | PRO | LEU | ||||
| 9 | ILE | LEU | ALA | ASP | ASP | GLY | THR | TYR | GLU | ILE | ||||
| 10 | THR | LYS | LEU | ASN | GLY | GLY | ARG | ARG | PHE | LEU | ||||
| 11 | PHE | ARG | MET | LYS | ASN | LEU | GLY | ILE | GLU | SER | ||||
| 12 | GLY | LYS | LYS | ILE | GLN | VAL | SER | GLY | ARG | ARG | ||||
| 13 | TYR | TYR | ILE | GLU | GLY | ARG | GLU | ILE | ASP | LEU | ||||
| 14 | GLY | TYR | GLY | GLU | ALA | THR | LYS | ILE | TRP | VAL | ||||
| 15 | ARG | ARG | VAL | SER | ASP | ALA | GLY | GLU | GLU | SER | ||||
| 16 | HIS | PRO | GLN | LYS | LEU | GLU | HIS | HIS | HIS | HIS | ||||
| 17 | HIS | HIS | MET | LYS | LEU | SER | ARG | LEU | VAL | PRO | ||||
| 18 | GLY | VAL | PRO | ALA | ARG | ILE | LYS | ARG | LEU | GLU | ||||
| 19 | VAL | SER | GLY | GLU | LEU | HIS | GLU | LYS | LEU | VAL | ||||
| 20 | GLY | MET | GLY | PHE | VAL | PRO | GLY | GLU | GLU | ILE | ||||
| 21 | GLU | ILE | VAL | GLN | VAL | ALA | PRO | LEU | GLY | ASP | ||||
| 22 | PRO | ILE | VAL | CYS | LYS | ILE | GLY | ASN | ARG | ASN | ||||
| 23 | ILE | THR | LEU | ARG | LYS | ARG | GLU | ALA | ASP | LEU | ||||
| 24 | ILE | GLU | VAL | GLU | VAL | VAL | GLY | GLY | GLU | LEU | ||||
| 25 | PRO | LEU | ILE | LEU | ALA | ASP | ASP | GLY | THR | TYR | ||||
| 26 | GLU | ILE | THR | LYS | LEU | ASN | GLY | GLY | ARG | ARG | ||||
| 27 | PHE | LEU | PHE | ARG | MET | LYS | ASN | LEU | GLY | ILE | ||||
| 28 | GLU | SER | GLY | LYS | LYS | ILE | GLN | VAL | SER | GLY | ||||
| 29 | ARG | ARG | TYR | TYR | ILE | GLU | GLY | ARG | GLU | ILE | ||||
| 30 | ASP | LEU | GLY | TYR | GLY | GLU | ALA | THR | LYS | ILE | ||||
| 31 | TRP | VAL | ARG | ARG | VAL | SER | ASP | ALA | GLY | GLU | ||||
| 32 | GLU | SER | HIS | PRO | GLN | LYS | LEU | GLU | HIS | HIS | ||||
| 33 | HIS | HIS | HIS | HIS |
Samples:
sample_1: entity, [U-100% 13C; U-100% 15N], 0.92 mM; H2O 90%; D2O, [U-100% 2H], 10%
sample_12: entity, [U-10% 13C; U-100% 15N], 0.65 mM; H2O 90%; D2O, [U-100% 2H], 10%
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY (aliph) | sample_1 | isotropic | sample_conditions_1 |
| 3D SIMULTANEOUS CN-NOESY | sample_1 | isotropic | sample_conditions_1 |
| 4,3D GFT CABCACONHN | sample_1 | isotropic | sample_conditions_1 |
| 4,3D GFT HNNCABCA | sample_1 | isotropic | sample_conditions_1 |
| 4,3D GFT HABCABCONHN | sample_1 | isotropic | sample_conditions_1 |
| 3D CCH-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_12 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY (arom) | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - data analysis, structure solution
AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - data analysis
AutoAssign v2.3.0, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment
XEASY v1.3.1, Bartels et al. - data analysis
NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
TOPSPIN, Bruker Biospin - collection
VNMRJ, Varian - collection
NMR spectrometers:
- Bruker Avance 800 MHz
- Varian INOVA 600 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts