BMRB Entry 15384

Name: Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets II: Halothane Effects on Structure and Dynamics
Published: 2008-03-13

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PDB ID: 2jst
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15384
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets II: Halothane Effects on Structure and Dynamics

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:

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).
PubMed: 18310240

Assembly members:

Assembly members:
4HB, polymer, 62 residues, 6877.155 Da.
HLT, non-polymer, 197.382 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: not applicable

Entity Sequences (FASTA):

Entity Sequences (FASTA):
4HB: MKKLREEAAKLFEEWKKLAE EAAKLLEGGGGGGGGELMKL CEEAAKKAEELFKLAEERLK KL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	177
15N chemical shifts	61
1H chemical shifts	411

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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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

LEU

ARG

GLU

ALA

LYS

2

LEU

PHE

GLU

TRP

LYS

LEU

ALA

GLU

3

GLU

ALA

LYS

LEU

GLU

GLY

4

GLY

GLU

LEU

MET

LYS

LEU

5

CYS

GLU

ALA

LYS

ALA

GLU

6

LEU

PHE

LYS

LEU

ALA

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