BMRB Entry 17767
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17767
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Title: NMR structure of cl-BABP/SS complexed with glycochenodeoxycholic and glycocholic acids PubMed: 22298334
Deposition date: 2011-07-07 Original release date: 2012-03-27
Authors: Tomaselli, Simona; Cogliati, Clelia; Pagano, Katiuscia; Zetta, Lucia; Zanzoni, Serena; Assfalg, Michael; Molinari, Henriette; Ragona, Laura
Citation: Tomaselli, Simona; Assfalg, Michael; Pagano, Katiuscia; Cogliati, Clelia; Zanzoni, Serena; Molinari, Henriette; Ragona, Laura. "A disulfide bridge allows for site-selective binding in liver bile Acid binding protein thereby stabilising the orientation of key amino Acid side chains." Chemistry 18, 2857-2866 (2012).
Assembly members:
cl_BABP, polymer, 125 residues, 14102.333 Da.
CHO, non-polymer, 449.623 Da.
GCH, non-polymer, 465.623 Da.
Natural source: Common Name: chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Gallus gallus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
cl_BABP: AFSGTWQVYAQENYEEFLKA
LALPEDLIKMARDIKPIVEI
QQKGDDFVVTSKTPRQTVTN
SFTLGKEADITTMDGKKLKC
TVHLANGKLVCKSEKFSHEQ
EVKGNEMVETITFGGVTLIR
RSKRV
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 548 |
| 15N chemical shifts | 129 |
| 1H chemical shifts | 823 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | cl_BABP | 1 |
| 2 | 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL | 2 |
| 3 | SUGAR (4,5-DEHYDRO-D-GLUCURONIC ACID) | 3 |
Entities:
Entity 1, cl_BABP 125 residues - 14102.333 Da.
| 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 | CYS | 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, 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL - C26 H43 N O5 - 449.623 Da.
| 1 | CHO |
Entity 3, SUGAR (4,5-DEHYDRO-D-GLUCURONIC ACID) - C26 H43 N O6 - 465.623 Da.
| 1 | GCH |
Samples:
sample_1: cl_BABP, [U-99% 13C; U-99% 15N], 0.5 mM; Glycochenodeoxycholic acid 0.5 mM; glycocholic acid 0.75 mM; H2O 90%; D2O 10%; sodium phosphate 30 mM; NaN3 0.03%
sample_2: cl_BABP, [U-99% 13C; U-99% 15N], 0.5 mM; Glycochenodeoxycholic acid 0.5 mM; glycocholic acid 0.75 mM; D2O 100%; sodium phosphate 30 mM; NaN3 0.03%
sample_3: cl_BABP, [U-99% 15N], 0.5 mM; Glycochenodeoxycholic acid 0.5 mM; Glycocholic acid 0.75 mM; H2O 90%; D2O 10%; sodium phosphate 30 mM; NaN3 0.03%
sample_conditions_1: ionic strength: 30 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_3 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_3 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D F1-[13C]-filtered, F2-[13C]-separated, F3-[15N,13C]-edited NOESY-HSQC | sample_2 | isotropic | sample_conditions_1 |
| F1/F2-[15N,13C]-filtered NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
X-PLOR NIH v2.26, Schwieters, Kuszewski, Tjandra and Clore - structure solution
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView, Johnson, One Moon Scientific - chemical shift assignment
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker DMX 500 MHz
- Bruker Avance 900 MHz
Related Database Links:
| BMRB | 15084 15854 16309 16310 16458 |
| PDB | |
| GB | AAK58094 ADE59142 ADE59143 ADE59144 ADE59145 |
| PRF | 2106165A |
| REF | NP_989965 XP_003212677 |
| SP | P80226 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts