BMRB Entry 15021
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15021
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Title: Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets PubMed: 18310240
Deposition date: 2006-11-10 Original release date: 2008-06-24
Authors: Ma, D.; Brandon, N.; Cui, T.; Bondarenko, V.; Canlas, C.; Johansson, J.; Tang, P.; Xu, Y.
Citation: Ma, D.; Brandon, N.; Cui, T.; Bondarenko, V.; Canlas, C.; Johansson, J.; Tang, P.; Xu, Y.. "Four-alpha-helix bundle with designed anesthetic binding pockets. Part I: structural and dynamical analyses." Biophys. J. 94, 4454-4463 (2008).
Assembly members:
Four-alpha-helix_bundle, polymer, 62 residues, Formula weight is not available
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Four-alpha-helix_bundle: MKKLREEAAKLFEEWKKLAE
EAAKLLEGGGGGGGGELMKL
CEEAAKKAEELFKLAEERLK
KL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 206 |
| 15N chemical shifts | 61 |
| 1H chemical shifts | 426 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | subunit 1 | 1 |
Entities:
Entity 1, subunit 1 62 residues - Formula weight is not available
| 1 | MET | LYS | LYS | LEU | ARG | GLU | GLU | ALA | ALA | LYS | ||||
| 2 | LEU | PHE | GLU | GLU | TRP | LYS | LYS | LEU | ALA | GLU | ||||
| 3 | GLU | ALA | ALA | LYS | LEU | LEU | GLU | GLY | GLY | GLY | ||||
| 4 | GLY | GLY | GLY | GLY | GLY | GLU | LEU | MET | LYS | LEU | ||||
| 5 | CYS | GLU | GLU | ALA | ALA | LYS | LYS | ALA | GLU | GLU | ||||
| 6 | LEU | PHE | LYS | LEU | ALA | GLU | GLU | ARG | LEU | LYS | ||||
| 7 | LYS | LEU |
Samples:
sample: Four-alpha-helix bundle, [U-100% 13C; U-100% 15N], 0.5 mM; DSS 0.2 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0 mM; pH: 4.5; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D_15N-separated_NOESY | sample | isotropic | sample_conditions_1 |
| 3D_13C-separated_NOESY | sample | isotropic | sample_conditions_1 |
| HNCO | sample | isotropic | sample_conditions_1 |
| CBCACONH | sample | isotropic | sample_conditions_1 |
| HNCACB | sample | isotropic | sample_conditions_1 |
| 2D NOESY | sample | isotropic | sample_conditions_1 |
| HSQC | sample | isotropic | sample_conditions_1 |
| HNCA | sample | isotropic | sample_conditions_1 |
| HNCOCA | sample | isotropic | sample_conditions_1 |
| HBHA(CO)NH | sample | isotropic | sample_conditions_1 |
| HBHANH | sample | isotropic | sample_conditions_1 |
| R1 Relaxation | sample | isotropic | sample_conditions_1 |
| R2 Relaxation | sample | isotropic | sample_conditions_1 |
| Heteronuclear NOE | sample | isotropic | sample_conditions_1 |
Software:
TOPSPIN v1.3, Bruker - collection
NMRPipe v2.4 Rev 2006.095.11.35, Delaglio, F. - processing
SPARKY v3.110, Goddard, TD; Kneller, DG - data analysis
CYANA v2.1, Guntert, P. - structure solution
AutoAssign v2.2.0, H. Moseley; D. Zimmerman; C. Kulikowski; G. Montelione - data analysis
MONTE v2.02, Hitchens, T.K.; Lukin, J.A.; Zhan, Y.; Rule, G.S. - data analysis
NMR spectrometers:
- Bruker AVANCE 600 MHz
- Bruker AVANCE 700 MHz
- Bruker AVANCE 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts