BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 15384

Title: Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets II: Halothane Effects on Structure and Dynamics   PubMed: 18310240

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

Data sets:
Data typeCount
13C chemical shifts177
15N chemical shifts61
1H chemical shifts411

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
14HB, 11
24HB, 21
3Halothane2

Entities:

Entity 1, 4HB, 1 62 residues - 6877.155 Da.

1   METLYSLYSLEUARGGLUGLUALAALALYS
2   LEUPHEGLUGLUTRPLYSLYSLEUALAGLU
3   GLUALAALALYSLEULEUGLUGLYGLYGLY
4   GLYGLYGLYGLYGLYGLULEUMETLYSLEU
5   CYSGLUGLUALAALALYSLYSALAGLUGLU
6   LEUPHELYSLEUALAGLUGLUARGLEULYS
7   LYSLEU

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
R1sample_1isotropicsample_conditions_1
R2sample_1isotropicsample_conditions_1
Heteronuclear NOEsample_1isotropicsample_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

Related Database Links:

BMRB 15021 17056
PDB