BMRB Entry 26983

Name: HBP(D24R)-Histamine-Seratonin methyl and amide order parameters
Published: 2017-06-27

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26983

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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:

HBP(D24R)-Histamine-Seratonin methyl and amide order parameters

Deposition date:

2016-12-21

Original release date:

2017-06-27

Authors:

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

Citation:

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).
PubMed: 28584100

Assembly members:

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:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET15b

Entity Sequences (FASTA):

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

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- assigned_chem_shift_list_2
order_parameters
- order_parameter_list_1
- order_parameter_list_2

Data type	Count
13C chemical shifts	69
15N chemical shifts	153
1H chemical shifts	360
order parameters	205

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HBP(D24R)	1
2	serotonin	2
3	histamine	3

Entities:

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

resiudes 1 and 2 are tag residues

1

GLY

SER

ASN

GLN

PRO

ASP

TRP

ALA

ASP

GLU

2

ALA

ASN

GLY

ALA

HIS

GLN

ASP

ALA

TRP

3

LYS

SER

LEU

LYS

ALA

ARG

VAL

GLU

ASN

VAL

4

TYR

MET

VAL

LYS

ALA

THR

TYR

LYS

ASN

5

ASP

PRO

VAL

TRP

GLY

ASN

ASP

PHE

THR

CYS

6

VAL

GLY

VAL

MET

ALA

ASN

ASP

VAL

ASN

GLU

7

ASP

GLU

LYS

SER

ILE

GLN

ALA

GLU

PHE

LEU

8

PHE

MET

ASN

ALA

ASP

THR

ASN

MET

GLN

9

PHE

ALA

THR

GLU

LYS

VAL

THR

ALA

VAL

LYS

10

MET

TYR

GLY

TYR

ASN

ARG

GLU

ASN

ALA

PHE

11

ARG

TYR

GLU

THR

GLU

ASP

GLY

GLN

VAL

PHE

12

THR

ASP

VAL

ILE

ALA

TYR

SER

ASP

ASN

13

CYS

ASP

VAL

ILE

TYR

VAL

PRO

GLY

THR

ASP

14

GLY

ASN

GLU

GLY

TYR

GLU

LEU

TRP

THR

15

THR

ASP

TYR

ASP

ASN

ILE

PRO

ALA

ASN

CYS

16

LEU

ASN

LYS

PHE

ASN

GLU

TYR

ALA

VAL

GLY

17

ARG

GLU

THR

ARG

ASP

VAL

PHE

THR

SER

ALA

18

CYS

LEU

GLU

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:

Name	Sample	Sample state	Sample conditions
15N T1 relaxation	sample_1	isotropic	sample_conditions_1
15N T2 relaxation	sample_1	isotropic	sample_conditions_1
15N-1H NOE	sample_1	isotropic	sample_conditions_1
DZ (IZCZ) compensated	sample_1	isotropic	sample_conditions_1
DY (IZCZ) compensated	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - order parameters

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

NMR spectrometers:

Bruker Avance 500 MHz