BMRB Entry 18238
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18238
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: SOLUTION STRUCTURE OF AN APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL PubMed: 22515821
Deposition date: 2012-02-03 Original release date: 2012-04-16
Authors: Wysoczanski, Piotr; Mart, Robert; Loveridge, Joel; Williams, Christopher; Whittaker, Sarah; Crump, Matthew; Allemann, Rudolf
Citation: Wysoczanski, Piotr; Mart, Robert; Loveridge, E. Joel; Williams, Christopher; Whittaker, Sara B-M; Crump, Matthew; Allemann, Rudolf. "NMR Solution Structure of a Photoswitchable Apoptosis Activating Bak Peptide Bound to Bcl-x(L)." J. Am. Chem. Soc. 134, 7644-7647 (2012).
Assembly members:
BCL-XL, polymer, 185 residues, 21455.721 Da.
PHOTOSWITCHABLE_BAK, polymer, 18 residues, 1911.213 Da.
3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}, non-polymer, 525.340 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: ESCHERICHIA COLI BL21(DE3)
Entity Sequences (FASTA):
BCL-XL: MSQSNRELVVDFLSYKLSQK
GYSWSQFSDVEENRTEAPEG
TESEAVKQALREAGDEFELR
YRRAFSDLTSQLHITPGTAY
QSFEQVVNELFRDGVNWGRI
VAFFSFGGALCVESVDKEMQ
VLVSRIAAWMATYLNDHLEP
WIQENGGWDTFVELYGNNAA
AESRKGQERLEHHHHHHLEH
HHHHH
PHOTOSWITCHABLE_BAK: XGCVGRALAAFGDCINRX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 636 |
| 15N chemical shifts | 183 |
| 1H chemical shifts | 1131 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | BCL-XL | 1 |
| 2 | PHOTOSWITCHABLE BAK | 2 |
| 3 | 33B | 3 |
Entities:
Entity 1, BCL-XL 185 residues - 21455.721 Da.
| 1 | MET | SER | GLN | SER | ASN | ARG | GLU | LEU | VAL | VAL | ||||
| 2 | ASP | PHE | LEU | SER | TYR | LYS | LEU | SER | GLN | LYS | ||||
| 3 | GLY | TYR | SER | TRP | SER | GLN | PHE | SER | ASP | VAL | ||||
| 4 | GLU | GLU | ASN | ARG | THR | GLU | ALA | PRO | GLU | GLY | ||||
| 5 | THR | GLU | SER | GLU | ALA | VAL | LYS | GLN | ALA | LEU | ||||
| 6 | ARG | GLU | ALA | GLY | ASP | GLU | PHE | GLU | LEU | ARG | ||||
| 7 | TYR | ARG | ARG | ALA | PHE | SER | ASP | LEU | THR | SER | ||||
| 8 | GLN | LEU | HIS | ILE | THR | PRO | GLY | THR | ALA | TYR | ||||
| 9 | GLN | SER | PHE | GLU | GLN | VAL | VAL | ASN | GLU | LEU | ||||
| 10 | PHE | ARG | ASP | GLY | VAL | ASN | TRP | GLY | ARG | ILE | ||||
| 11 | VAL | ALA | PHE | PHE | SER | PHE | GLY | GLY | ALA | LEU | ||||
| 12 | CYS | VAL | GLU | SER | VAL | ASP | LYS | GLU | MET | GLN | ||||
| 13 | VAL | LEU | VAL | SER | ARG | ILE | ALA | ALA | TRP | MET | ||||
| 14 | ALA | THR | TYR | LEU | ASN | ASP | HIS | LEU | GLU | PRO | ||||
| 15 | TRP | ILE | GLN | GLU | ASN | GLY | GLY | TRP | ASP | THR | ||||
| 16 | PHE | VAL | GLU | LEU | TYR | GLY | ASN | ASN | ALA | ALA | ||||
| 17 | ALA | GLU | SER | ARG | LYS | GLY | GLN | GLU | ARG | LEU | ||||
| 18 | GLU | HIS | HIS | HIS | HIS | HIS | HIS | LEU | GLU | HIS | ||||
| 19 | HIS | HIS | HIS | HIS | HIS |
Entity 2, PHOTOSWITCHABLE BAK 18 residues - 1911.213 Da.
| 1 | ACE | GLY | CYS | VAL | GLY | ARG | ALA | LEU | ALA | ALA | ||||
| 2 | PHE | GLY | ASP | CYS | ILE | ASN | ARG | NH2 |
Entity 3, 33B - C16 H14 Cl2 N4 O8 S2 - 525.340 Da.
| 1 | 33B |
Samples:
sample_1: BCL-XL, [U-98% 13C; U-98% 15N], 1 mM; PHOTOSWITCHABLE BAK 1.1 mM; SODIUM PHOSPHATE 5 mM; 2-MERCAPTOETHANOL 5 mM; H2O 90%; D2O 10%
sample_2: BCL-XL, [U-98% 13C; U-98% 15N], 1 mM; PHOTOSWITCHABLE BAK 1.1 mM; SODIUM PHOSPHATE 5 mM; H2O 90%; D2O 10%
sample_3: BCL-XL, [U-98% 13C; U-98% 15N], 1 mM; PHOTOSWITCHABLE BAK 1.1 mM; SODIUM PHOSPHATE 5 mM; D2O 100%
sample_conditions_1: ionic strength: 50 mM; pH: 7.3; pressure: 1 atm; temperature: 298 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 HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 13C, 15N F1, F2 FILTERED 2D 1H-1H NOESY | sample_3 | isotropic | sample_conditions_1 |
| 13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSY | sample_3 | isotropic | sample_conditions_1 |
| 13C, 15N F2f 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 15N F1, F2 FILTERED 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger A. T. et.al. - refinement
ARIA v2.3, Linge, O, . - refinement, structure solution, refinment
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing, refinement
NMR spectrometers:
- VARIAN INOVA 600 MHz
- Varian INOVA 900 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts