BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 26983

Title: HBP(D24R)-Histamine-Seratonin methyl and amide order parameters   PubMed: 28584100

Deposition date: 2016-12-21 Original release date: 2017-06-27

Authors: Valentine, Kathleen; Wand, A. Joshua; Caro, Jose; Lim, Jackwee

Citation: Caro, Jose; Harpole, Kyle; Kasinath, Vignesh; Lim, Jackwee; Granja, Jeffrey; Valentine, Kathleen; Sharp, Kim; Wand, A Joshua. "Entropy in molecular recognition by proteins"  Proc. Natl. Acad. Sci. U.S.A. 114, 6563-6568 (2017).

Assembly members:
HBP(D24R), polymer, 173 residues, Formula weight is not available
entity_SRO, non-polymer, 176.215 Da.
entity_HSM, non-polymer, 111.145 Da.

Natural source:   Common Name: mites and ticks   Taxonomy ID: 34631   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Rhipicephalus appendiculatus

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
HBP(D24R): GSNQPDWADEAANGAHQDAW KSLKARVENVYYMVKATYKN DPVWGNDFTCVGVMANDVNE DEKSIQAEFLFMNNADTNMQ FATEKVTAVKMYGYNRENAF RYETEDGQVFTDVIAYSDDN CDVIYVPGTDGNEEGYELWT TDYDNIPANCLNKFNEYAVG RETRDVFTSACLE

Data typeCount
13C chemical shifts69
15N chemical shifts153
1H chemical shifts360
order parameters205

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1HBP(D24R)1
2serotonin2
3histamine3

Entities:

Entity 1, HBP(D24R) 173 residues - Formula weight is not available

resiudes 1 and 2 are tag residues

1   GLYSERASNGLNPROASPTRPALAASPGLU
2   ALAALAASNGLYALAHISGLNASPALATRP
3   LYSSERLEULYSALAARGVALGLUASNVAL
4   TYRTYRMETVALLYSALATHRTYRLYSASN
5   ASPPROVALTRPGLYASNASPPHETHRCYS
6   VALGLYVALMETALAASNASPVALASNGLU
7   ASPGLULYSSERILEGLNALAGLUPHELEU
8   PHEMETASNASNALAASPTHRASNMETGLN
9   PHEALATHRGLULYSVALTHRALAVALLYS
10   METTYRGLYTYRASNARGGLUASNALAPHE
11   ARGTYRGLUTHRGLUASPGLYGLNVALPHE
12   THRASPVALILEALATYRSERASPASPASN
13   CYSASPVALILETYRVALPROGLYTHRASP
14   GLYASNGLUGLUGLYTYRGLULEUTRPTHR
15   THRASPTYRASPASNILEPROALAASNCYS
16   LEUASNLYSPHEASNGLUTYRALAVALGLY
17   ARGGLUTHRARGASPVALPHETHRSERALA
18   CYSLEUGLU

Entity 2, serotonin - C10 H12 N2 O - 176.215 Da.

1   SRO

Entity 3, histamine - C5 H9 N3 - 111.145 Da.

1   HSM

Samples:

sample_1: HBP(D24R), [U-99% 15N -U-99%13C - 55% 2H ], 1.0 mM; serotonin 7.0 mM; histamine 1.5 mM; potassium phosphate 50 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 0.05 M; pH: 7.3; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
15N T1 relaxationsample_1isotropicsample_conditions_1
15N T2 relaxationsample_1isotropicsample_conditions_1
15N-1H NOEsample_1isotropicsample_conditions_1
DZ (IZCZ) compensatedsample_1isotropicsample_conditions_1
DY (IZCZ) compensatedsample_1isotropicsample_conditions_1

Software:

SPARKY, Goddard - order parameters

in house CPRelxn 2A, Wand, A. Joshua - order parameters

NMR spectrometers:

  • Bruker Avance 500 MHz

Related Database Links:

PDB

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts