BMRB Entry 21033
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21033
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Citation: Zierke, Mirko; Smiesko, Martin; Rabbani, Said; Aeschbacher, Thomas; Cutting, Brian; Allain, Frederic; Schubert, Mario; Ernst, Beat. "Stabilization of Branched Oligosaccharides: Lewis(x) Benefits from a Nonconventional C-H...O Hydrogen Bond" J. Am. Chem. Soc. 135, 13464-13472 (2013).
PubMed: 24001318
Assembly members:
SUGAR_(3-MER), polymer, 4 residues, 543.521 Da.
FimH, polymer, 173 residues, Formula weight is not available
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
SUGAR_(3-MER): XXXX
FimH: FACKTANGTAIPIGGGSANV
YVNLAPVVNVGQNLVVDLST
QIFCHNDYPETITDYVTLQR
GSAYGGVLSNFSGTVKYCGS
SYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAI
KAGSLIAVLILRQTNNYNSD
DFQFVWNIYANNDVVVPTGL
VPRGSLEHHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 20 |
| 1H chemical shifts | 28 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Lewisx | 1 |
| 2 | Protein FimH | 2 |
Entities:
Entity 1, Lewisx 4 residues - 543.521 Da.
| 1 | SP8a | NAG | GAL | FUC |
Entity 2, Protein FimH 173 residues - Formula weight is not available
| 1 | PHE | ALA | CYS | LYS | THR | ALA | ASN | GLY | THR | ALA | ||||
| 2 | ILE | PRO | ILE | GLY | GLY | GLY | SER | ALA | ASN | VAL | ||||
| 3 | TYR | VAL | ASN | LEU | ALA | PRO | VAL | VAL | ASN | VAL | ||||
| 4 | GLY | GLN | ASN | LEU | VAL | VAL | ASP | LEU | SER | THR | ||||
| 5 | GLN | ILE | PHE | CYS | HIS | ASN | ASP | TYR | PRO | GLU | ||||
| 6 | THR | ILE | THR | ASP | TYR | VAL | THR | LEU | GLN | ARG | ||||
| 7 | GLY | SER | ALA | TYR | GLY | GLY | VAL | LEU | SER | ASN | ||||
| 8 | PHE | SER | GLY | THR | VAL | LYS | TYR | CYS | GLY | SER | ||||
| 9 | SER | TYR | PRO | PHE | PRO | THR | THR | SER | GLU | THR | ||||
| 10 | PRO | ARG | VAL | VAL | TYR | ASN | SER | ARG | THR | ASP | ||||
| 11 | LYS | PRO | TRP | PRO | VAL | ALA | LEU | TYR | LEU | THR | ||||
| 12 | PRO | VAL | SER | SER | ALA | GLY | GLY | VAL | ALA | ILE | ||||
| 13 | LYS | ALA | GLY | SER | LEU | ILE | ALA | VAL | LEU | ILE | ||||
| 14 | LEU | ARG | GLN | THR | ASN | ASN | TYR | ASN | SER | ASP | ||||
| 15 | ASP | PHE | GLN | PHE | VAL | TRP | ASN | ILE | TYR | ALA | ||||
| 16 | ASN | ASN | ASP | VAL | VAL | VAL | PRO | THR | GLY | LEU | ||||
| 17 | VAL | PRO | ARG | GLY | SER | LEU | GLU | HIS | HIS | HIS | ||||
| 18 | HIS | HIS | HIS |
Samples:
sample_1: SUGAR (3-MER) 0.5 mM; FimH 0.5 mM; D2O 100%
sample_2: SUGAR (3-MER) 0.5 mM; FimH 0.5 mM; H2O 93%; D2O 7%
sample_conditions_1: pH: 7.0; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D F1 13C-filtered 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMQC-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D F1/F2 13C-filtered 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D F1/F2 15N-filtered 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection, processing
SPARKY, Goddard - chemical shift assignment, processing
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement, structure solution
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 900 MHz