BMRB Entry 17399
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17399
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Structure of a novel CBM3 lacking the calcium-binding site PubMed: 21880019
Deposition date: 2011-01-07 Original release date: 2011-12-20
Authors: Paiva, Joice; Meza, Andreia; Sforca, Mauricio; Navarro, Rodrigo; Neves, Jorge; Santos, Camila; Murakami, Mario; Zeri, Ana
Citation: Santos, Camila; Paiva, Joice; Sforca, Mauricio; Neves, Jorge; Navarro, Rodrigo; Cota, Junio; Akao, Patricia; Hoffmam, Zaira; Meza, Andreia; Smetana, Juliana; Nogueira, Maria; Polikarpov, Igor; Neto, Jose; Squina, Fabio; Ward, Richard; Ruller, Roberto; Zeri, Ana; Murakami, Mario. "Dissecting structure-function-stability relationships of a thermostable GH5-CBM3 cellulase from Bacillus subtilis 168" Biochem. J. 441, 95-104.
Assembly members:
entity, polymer, 149 residues, 16717.734 Da.
Natural source: Common Name: Bacillus subtilis Taxonomy ID: 1423 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacillus subtilis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: MASISVQYRAGDGSMNSNQI
RPQLQIKNNGNTTVDLKDVT
ARYWYKAKNKGQNFDCDYAQ
IGCGNVTHKFVTLHKPKQGA
DTYLELGFKNGTLAPGASTG
NIQLRLHNDDWSNYAQSGDY
SFFKSNTFKTTKKITLYDQG
KLIWGTEPN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 583 |
| 15N chemical shifts | 147 |
| 1H chemical shifts | 917 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CBM3 | 1 |
Entities:
Entity 1, CBM3 149 residues - 16717.734 Da.
| 1 | MET | ALA | SER | ILE | SER | VAL | GLN | TYR | ARG | ALA | ||||
| 2 | GLY | ASP | GLY | SER | MET | ASN | SER | ASN | GLN | ILE | ||||
| 3 | ARG | PRO | GLN | LEU | GLN | ILE | LYS | ASN | ASN | GLY | ||||
| 4 | ASN | THR | THR | VAL | ASP | LEU | LYS | ASP | VAL | THR | ||||
| 5 | ALA | ARG | TYR | TRP | TYR | LYS | ALA | LYS | ASN | LYS | ||||
| 6 | GLY | GLN | ASN | PHE | ASP | CYS | ASP | TYR | ALA | GLN | ||||
| 7 | ILE | GLY | CYS | GLY | ASN | VAL | THR | HIS | LYS | PHE | ||||
| 8 | VAL | THR | LEU | HIS | LYS | PRO | LYS | GLN | GLY | ALA | ||||
| 9 | ASP | THR | TYR | LEU | GLU | LEU | GLY | PHE | LYS | ASN | ||||
| 10 | GLY | THR | LEU | ALA | PRO | GLY | ALA | SER | THR | GLY | ||||
| 11 | ASN | ILE | GLN | LEU | ARG | LEU | HIS | ASN | ASP | ASP | ||||
| 12 | TRP | SER | ASN | TYR | ALA | GLN | SER | GLY | ASP | TYR | ||||
| 13 | SER | PHE | PHE | LYS | SER | ASN | THR | PHE | LYS | THR | ||||
| 14 | THR | LYS | LYS | ILE | THR | LEU | TYR | ASP | GLN | GLY | ||||
| 15 | LYS | LEU | ILE | TRP | GLY | THR | GLU | PRO | ASN |
Samples:
sample_1: cbm, [U-99% 15N], 0.3 mM; H2O, relative abundance, 95%; D2O, relative abundance, 5%
sample_2: cbm, [U-100% 13C; U-100% 15N], 0.3 mM; H2O, relative abundance, 95%; D2O, relative abundance, 5%
sample_3: cbm, [U-100% 13C; U-100% 15N], 0.3 mM; D2O, relative abundance, 5%
sample_conditions_1: ionic strength: 70 mM; pH: 7.2; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_3 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_3 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView v5, Johnson, One Moon Scientific - chemical shift assignment, chemical shift calculation, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Varian INOVA 600 MHz
Related Database Links:
| PDB | |
| DBJ | BAA00859 BAI85501 BAL46915 GAK81525 |
| EMBL | CAA28392 CAA47429 CAA82317 CAA97610 CAB13696 |
| GB | AAC02536 AAK39540 AAK94871 AAO63626 AAV34758 |
| PRF | 2106121A |
| REF | NP_389695 WP_003231540 WP_014479947 WP_015251994 WP_015383776 |
| SP | P10475 P23549 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts