BMRB Entry 18389
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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/BMR18389
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Title: Solution structure, dynamics and binding studies of CtCBM11 PubMed: 23356867
Deposition date: 2012-04-11 Original release date: 2013-02-05
Authors: Viegas, Aldino; Cabrita, Eurico
Citation: Viegas, Aldino; Sardinha, Joao; Freire, Filipe; Duarte, Daniel; Carvalho, Ana; Fontes, Carlos M G A; Romao, Maria; Macedo, Anjos; Cabrita, Eurico. "Solution structure, dynamics and binding studies of a family 11 carbohydrate-binding module from Clostridium thermocellum (CtCBM11)." Biochem. J. 451, 289-300 (2013).
Assembly members:
CtCBM11, polymer, 172 residues, 18963.230 Da.
entity_CA, non-polymer, 40.078 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 Vector: pET-21-a
Entity Sequences (FASTA):
CtCBM11: MASAVGEKMLDDFEGVLNWG
SYSGEGAKVSTKIVSGKTGN
GMEVSYTGTTDGYWGTVYSL
PDGDWSKWLKISFDIKSVDG
SANEIRFMIAEKSINGVGDG
EHWVYSITPDSSWKTIEIPF
SSFRRRLDYQPPGQDMSGTL
DLDNIDSIHFMYANNKSGKF
VVDNIKLIGALE
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
- order_parameters
| Data type | Count |
| 13C chemical shifts | 619 |
| 15N chemical shifts | 173 |
| 1H chemical shifts | 998 |
| heteronuclear NOE values | 149 |
| order parameters | 149 |
| T1 relaxation values | 149 |
| T2 relaxation values | 149 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CtCBM11 | 1 |
| 2 | CALCIUM ION_1 | 2 |
| 3 | CALCIUM ION_2 | 2 |
Entities:
Entity 1, CtCBM11 172 residues - 18963.230 Da.
| 1 | MET | ALA | SER | ALA | VAL | GLY | GLU | LYS | MET | LEU | ||||
| 2 | ASP | ASP | PHE | GLU | GLY | VAL | LEU | ASN | TRP | GLY | ||||
| 3 | SER | TYR | SER | GLY | GLU | GLY | ALA | LYS | VAL | SER | ||||
| 4 | THR | LYS | ILE | VAL | SER | GLY | LYS | THR | GLY | ASN | ||||
| 5 | GLY | MET | GLU | VAL | SER | TYR | THR | GLY | THR | THR | ||||
| 6 | ASP | GLY | TYR | TRP | GLY | THR | VAL | TYR | SER | LEU | ||||
| 7 | PRO | ASP | GLY | ASP | TRP | SER | LYS | TRP | LEU | LYS | ||||
| 8 | ILE | SER | PHE | ASP | ILE | LYS | SER | VAL | ASP | GLY | ||||
| 9 | SER | ALA | ASN | GLU | ILE | ARG | PHE | MET | ILE | ALA | ||||
| 10 | GLU | LYS | SER | ILE | ASN | GLY | VAL | GLY | ASP | GLY | ||||
| 11 | GLU | HIS | TRP | VAL | TYR | SER | ILE | THR | PRO | ASP | ||||
| 12 | SER | SER | TRP | LYS | THR | ILE | GLU | ILE | PRO | PHE | ||||
| 13 | SER | SER | PHE | ARG | ARG | ARG | LEU | ASP | TYR | GLN | ||||
| 14 | PRO | PRO | GLY | GLN | ASP | MET | SER | GLY | THR | LEU | ||||
| 15 | ASP | LEU | ASP | ASN | ILE | ASP | SER | ILE | HIS | PHE | ||||
| 16 | MET | TYR | ALA | ASN | ASN | LYS | SER | GLY | LYS | PHE | ||||
| 17 | VAL | VAL | ASP | ASN | ILE | LYS | LEU | ILE | GLY | ALA | ||||
| 18 | LEU | GLU |
Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: CtCBM11, [U-13C; U-15N], 1 mM; potassium phosphate 0.75 mM
sample_conditions_1: ionic strength: 0.75 mM; pH: 7.5; pressure: 1 atm; temperature: 323 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
AMBER v9.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
TOPSPIN v2.1, Bruker Biospin - collection
NMR spectrometers:
- Bruker Avance 600 MHz
Related Database Links:
| BMRB | 18388 |
| PDB | |
| EMBL | CCF82162 CDG36137 |
| GB | AAA23225 ABN52701 ADU75267 AFN85449 AFN85452 |
| REF | WP_003517826 WP_011838089 |
| SP | P16218 |
| AlphaFold | P16218 |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts