BMRB Entry 16458
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16458
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Title: NMR-based modeling and binding studies of a ternary complex between chicken liver bile acid binding protein and bile acids PubMed: 17607743
Deposition date: 2009-08-19 Original release date: 2010-03-08
Authors: Tomaselli, Simona; Ragona, Laura; Zetta, Lucia; Assfalg, Michael; Ferranti, Pasquale; Longhi, Renato; Bonvin, Alexandre; Molinari, Henriette
Citation: Tomaselli, Simona; Ragona, Laura; Zetta, Lucia; Assfalg, Michael; Ferranti, Pasquale; Longhi, Renato; Bonvin, Alexandre; Molinari, Henriette. "NMR-based modeling and binding studies of a ternary complex between chicken liver bile acid binding protein and bile acids" Proteins 69, 177-191 (2007).
Assembly members:
cL-BABP, polymer, 125 residues, Formula weight is not available
CHO, polymer, . residues, 449.623 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: purified from the natural source Host organism: Escherichia coli
Entity Sequences (FASTA):
cL-BABP: AFSGTWQVYAQENYEEFLKA
LALPEDLIKMARDIKPIVEI
QQKGDDFVVTSKTPRQTVTN
SFTLGKEADITTMDGKKLKC
TVHLANGKLVTKSEKFSHEQ
EVKGNEMVETITFGGVTLIR
RSKRV
- binding_constants
| Data type | Count |
| binding constants | 1 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | cL-BABP | 1 |
| 2 | GCDA | 2 |
Entities:
Entity 1, cL-BABP 125 residues - Formula weight is not available
| 1 | ALA | PHE | SER | GLY | THR | TRP | GLN | VAL | TYR | ALA | ||||
| 2 | GLN | GLU | ASN | TYR | GLU | GLU | PHE | LEU | LYS | ALA | ||||
| 3 | LEU | ALA | LEU | PRO | GLU | ASP | LEU | ILE | LYS | MET | ||||
| 4 | ALA | ARG | ASP | ILE | LYS | PRO | ILE | VAL | GLU | ILE | ||||
| 5 | GLN | GLN | LYS | GLY | ASP | ASP | PHE | VAL | VAL | THR | ||||
| 6 | SER | LYS | THR | PRO | ARG | GLN | THR | VAL | THR | ASN | ||||
| 7 | SER | PHE | THR | LEU | GLY | LYS | GLU | ALA | ASP | ILE | ||||
| 8 | THR | THR | MET | ASP | GLY | LYS | LYS | LEU | LYS | CYS | ||||
| 9 | THR | VAL | HIS | LEU | ALA | ASN | GLY | LYS | LEU | VAL | ||||
| 10 | THR | LYS | SER | GLU | LYS | PHE | SER | HIS | GLU | GLN | ||||
| 11 | GLU | VAL | LYS | GLY | ASN | GLU | MET | VAL | GLU | THR | ||||
| 12 | ILE | THR | PHE | GLY | GLY | VAL | THR | LEU | ILE | ARG | ||||
| 13 | ARG | SER | LYS | ARG | VAL |
Entity 2, GCDA - 449.623 Da.
| 1 | CHO |
Samples:
sample_1: cL-BABP 0.5 mM; GCDA0.15 – 3.75 mM; phosphate buffer 30 mM; D2O 5%; H2O 95%
sample_conditions_1: pH: 7.2; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| HMBC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N HSQC-NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
xwinnmr, Bruker Biospin - processing
NMRView v5.0.3, Johnson, One Moon Scientific - peak volume integration
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - docking calculation
TALOS, Cornilescu, Delaglio and Bax - data analysis
HADDOCK v2.0_devel, (Dominguez C, oelens R, Bonvin AM., 2003) - docking calculation
LIGPLOT, (Wallace AC, Laskowski RA, Thornton JM., 1995) - visualization/analysis
PROFIT, (Martin, A. C. R., Profit) - global superposition of backbone atoms
NMR spectrometers:
- Bruker DMX 500 MHz
- Bruker DRX 500 MHz