BMRB Entry 15384
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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/BMR15384
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Title: Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets II: Halothane Effects on Structure and Dynamics PubMed: 18310240
Deposition date: 2007-07-17 Original release date: 2008-03-13
Authors: Cui, Tanxing; Bondarenko, Vasyl; Ma, Dejian; Canlas, Christian; Brandon, Nicole; Johansson, Jonas; Tang, Pei; Xu, Yan
Citation: Ma, Dejian; Brandon, N.; Cui, Tanxing; Bondarenko, Vasyl; Canlas, Christian; Johansson, Jonas; Tang, Pei; Xu, Yan. "Four-alpha-helix bundle with designed anesthetic binding pockets. Part I: structural and dynamical analyses" Biophys. J. 94, 4454-4463 (2008).
Assembly members:
4HB, polymer, 62 residues, 6877.155 Da.
HLT, non-polymer, 197.382 Da.
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):
4HB: MKKLREEAAKLFEEWKKLAE
EAAKLLEGGGGGGGGELMKL
CEEAAKKAEELFKLAEERLK
KL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 177 |
| 15N chemical shifts | 61 |
| 1H chemical shifts | 411 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | 4HB, 1 | 1 |
| 2 | 4HB, 2 | 1 |
| 3 | Halothane | 2 |
Entities:
Entity 1, 4HB, 1 62 residues - 6877.155 Da.
| 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 |
Entity 2, Halothane - C2 H Br Cl F3 - 197.382 Da.
| 1 | HLT |
Samples:
sample_1: 4HB, [U-13C; U-15N], 0.5 mM; Halothane 2.2 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0 M; pH: 4.5; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | 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 HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
| R1 | sample_1 | isotropic | sample_conditions_1 |
| R2 | sample_1 | isotropic | sample_conditions_1 |
| Heteronuclear NOE | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v1.3, Bruker - collection
NMRPipe v2.4 Rev 2006.095.11.35, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY v3.110, Goddard - data analysis
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
AutoAssign v2.2.0, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment
NMR spectrometers:
- Bruker Avance 800 MHz
- Bruker Avance 700 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts