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 16764

Title: HALOTHANE BINDS TO DRUGGABLE SITES IN CALCIUM-CALMODULIN: Solution Structure of halothane-CaM N-terminal domain

Authors: Juranic, N.; Macura, S.; Simeonov, M.; Jones, K.; Penheiter, A.; Hock, T; Streiff, J

Citation: Juranic, N.; Macura, S.; Simeonov, M.; Jones, K.; Penheiter, A.; Hock, T; Streiff, J. "Halothane Binds to Druggable Sites in [Ca2+]4-CaM, but Does Not Inhibit [Ca2+]4-CaM Activation of Kinase"  Not known ., .-..

Assembly members:
CALMODULIN, polymer, 150 residues, 8454.412 Da.
CA, non-polymer, 40.078 Da.
HAL, non-polymer, 476.459 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

Entity Sequences (FASTA):
CALMODULIN: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAKXX

Data sets:
Data typeCount
13C chemical shifts621
15N chemical shifts158
1H chemical shifts1022

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1CALMODULIN1
2CALCIUM ION_12
3CALCIUM ION_22
4Halothane_13
5Halothane_23

Entities:

Entity 1, CALMODULIN 150 residues - 8454.412 Da.

1   ALAASPGLNLEUTHRGLUGLUGLNILEALA
2   GLUPHELYSGLUALAPHESERLEUPHEASP
3   LYSASPGLYASPGLYTHRILETHRTHRLYS
4   GLULEUGLYTHRVALMETARGSERLEUGLY
5   GLNASNPROTHRGLUALAGLULEUGLNASP
6   METILEASNGLUVALASPALAASPGLYASN
7   GLYTHRILEASPPHEPROGLUPHELEUTHR
8   METMETALAARGLYSMETLYSASPTHRASP
9   SERGLUGLUGLUILEARGGLUALAPHEARG
10   VALPHEASPLYSASPGLYASNGLYTYRILE
11   SERALAALAGLULEUARGHISVALMETTHR
12   ASNLEUGLYGLULYSLEUTHRASPGLUGLU
13   VALASPGLUMETILEARGGLUALAASPILE
14   ASPGLYASPGLYGLNVALASNTYRGLUGLU
15   PHEVALGLNMETMETTHRALALYSHALHAL

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1   CA

Entity 3, Halothane_1 - C23 H29 N2 O7 P - 476.459 Da.

1   HAL

Samples:

sample_1: CALMODULIN, [U-99% 13C; U-99% 15N], 2 mM; Halothane 20 mM; KCl 100 mM; MOPS 50 mM; CaCl2 20 mM; MgCl2 5 mM; EDTA 1 mM; H2O 95%; D2O 5%

sample_2: CALMODULIN, [U-99% 15N], 2 mM; Halothane 20 mM; KCl 100 mM; MOPS 50 mM; CaCl2 20 mM; MgCl2 5 mM; EDTA 1 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.1 M; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D HNHAsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D 1H-15N NOEsample_2isotropicsample_conditions_1

Software:

X-PLOR vMSI XPLOR 3.843, Brunger - geometry optimization

NMR spectrometers:

  • Bruker Avance 700 MHz
  • Bruker Avance 500 MHz

Related Database Links:

BMRB 15184 15185 15186 15187 15188 15191 15470 15624 15650 15852 1634 16418 16465 1648 17264 17360 17771 17807 18027 18028 18556 19036 19238 19586 19604 25253 25257 26503 26626 26627 4056 4270 4284 4310
PDB
DBJ BAA08302 BAA11896 BAA19786 BAA19787 BAA19788
EMBL CAA10601 CAA32050 CAA32062 CAA32119 CAA32120
GB AAA35635 AAA35641 AAA37365 AAA40862 AAA40863
PIR JC1305 MCON
PRF 0409298A 0608335A
REF NP_001008160 NP_001009759 NP_001027633 NP_001039714 NP_001040234
SP O02367 O16305 O96081 P02594 P05932
TPG DAA13808 DAA18029 DAA19590 DAA24777 DAA24988