BMRB Entry 27600

Name: Ghrelin Binding at its G Protein-Coupled Receptor
Published: 2019-01-29

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27600

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Ghrelin Binding at its G Protein-Coupled Receptor PubMed: 30686667

Deposition date: 2018-09-07 Original release date: 2019-01-29

Authors: Bender, Brian; Vortmeier, Gerrit; Ernicke, Stefan; Bosse, Mathias; Kaiser, Anette; Els-Heindl, Sylvia; Krug, Ulrike; Beck-Sickinger, Annette; Meiler, Jens; Huster, Daniel

Citation: Bender, Brian; Vortmeier, Gerrit; Ernicke, Stefan; Bosse, Mathias; Kaiser, Anette; Els-Heindl, Sylvia; Krug, Ulrike; Beck-Sickinger, Annette; Meiler, Jens; Huster, Daniel. "Structural Model of Ghrelin Bound to its G Protein-Coupled Receptor" Structure 27, 537-544 (2019).

Assembly members:
Ghrelin, polymer, 28 residues, Formula weight is not available
GHSR, polymer, 380 residues, Formula weight is not available

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: chemical synthesis

Entity Sequences (FASTA):
Ghrelin: GSSFLSPEHQRVQQRKESKK PPAKLQPR
GHSR: GHSRMWNATPSEEPGFNLTL ADLDWDASPGNDSLGDELLQ LFPAPLLAGVTATCVALFVV GIAGNLLTMLVVSRFRELRT TTNLYLSSMAFSDLLIFLCM PLDLVRLWQYRPWNFGDLLC KLFQFVSESCTYATVLTITA LSVERYFAICFPLRAKVVVT KGRVKLVIFVIWAVAFCSAG PIFVLVGVEHENGTDPWDTN ECRPTEFAVRSGLLTVMVWV SSIFFFLPVFCLTVLYSLIG RKLWRRRRGDAVVGASLRDQ NHKQTVKMLAVVVFAFILCW LPFHVGRYLFSKSFEPGSLE IAQISQYCNLVSFVLFYLSA AINPILYNIMSKKYRVAVFR LLGFEPFSQRKLSTLKDESS RAWTESSINTLEHHHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- assigned_chem_shift_list_2

Data type	Count
13C chemical shifts	32

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Ghrelin	1
2	GHSR	2

Entities:

Entity 1, Ghrelin 28 residues - Formula weight is not available

1

GLY

SER

PHE

LEU

SER

PRO

GLU

HIS

GLN

2

ARG

VAL

GLN

ARG

LYS

GLU

SER

LYS

3

PRO

ALA

LYS

LEU

GLN

PRO

ARG

Entity 2, GHSR 380 residues - Formula weight is not available

1	GLY	HIS	SER	ARG	MET	TRP	ASN	ALA	THR	PRO
2	SER	GLU	GLU	PRO	GLY	PHE	ASN	LEU	THR	LEU
3	ALA	ASP	LEU	ASP	TRP	ASP	ALA	SER	PRO	GLY
4	ASN	ASP	SER	LEU	GLY	ASP	GLU	LEU	LEU	GLN
5	LEU	PHE	PRO	ALA	PRO	LEU	LEU	ALA	GLY	VAL
6	THR	ALA	THR	CYS	VAL	ALA	LEU	PHE	VAL	VAL
7	GLY	ILE	ALA	GLY	ASN	LEU	LEU	THR	MET	LEU
8	VAL	VAL	SER	ARG	PHE	ARG	GLU	LEU	ARG	THR
9	THR	THR	ASN	LEU	TYR	LEU	SER	SER	MET	ALA
10	PHE	SER	ASP	LEU	LEU	ILE	PHE	LEU	CYS	MET
11	PRO	LEU	ASP	LEU	VAL	ARG	LEU	TRP	GLN	TYR
12	ARG	PRO	TRP	ASN	PHE	GLY	ASP	LEU	LEU	CYS
13	LYS	LEU	PHE	GLN	PHE	VAL	SER	GLU	SER	CYS
14	THR	TYR	ALA	THR	VAL	LEU	THR	ILE	THR	ALA
15	LEU	SER	VAL	GLU	ARG	TYR	PHE	ALA	ILE	CYS
16	PHE	PRO	LEU	ARG	ALA	LYS	VAL	VAL	VAL	THR
17	LYS	GLY	ARG	VAL	LYS	LEU	VAL	ILE	PHE	VAL
18	ILE	TRP	ALA	VAL	ALA	PHE	CYS	SER	ALA	GLY
19	PRO	ILE	PHE	VAL	LEU	VAL	GLY	VAL	GLU	HIS
20	GLU	ASN	GLY	THR	ASP	PRO	TRP	ASP	THR	ASN
21	GLU	CYS	ARG	PRO	THR	GLU	PHE	ALA	VAL	ARG
22	SER	GLY	LEU	LEU	THR	VAL	MET	VAL	TRP	VAL
23	SER	SER	ILE	PHE	PHE	PHE	LEU	PRO	VAL	PHE
24	CYS	LEU	THR	VAL	LEU	TYR	SER	LEU	ILE	GLY
25	ARG	LYS	LEU	TRP	ARG	ARG	ARG	ARG	GLY	ASP
26	ALA	VAL	VAL	GLY	ALA	SER	LEU	ARG	ASP	GLN
27	ASN	HIS	LYS	GLN	THR	VAL	LYS	MET	LEU	ALA
28	VAL	VAL	VAL	PHE	ALA	PHE	ILE	LEU	CYS	TRP
29	LEU	PRO	PHE	HIS	VAL	GLY	ARG	TYR	LEU	PHE
30	SER	LYS	SER	PHE	GLU	PRO	GLY	SER	LEU	GLU
31	ILE	ALA	GLN	ILE	SER	GLN	TYR	CYS	ASN	LEU
32	VAL	SER	PHE	VAL	LEU	PHE	TYR	LEU	SER	ALA
33	ALA	ILE	ASN	PRO	ILE	LEU	TYR	ASN	ILE	MET
34	SER	LYS	LYS	TYR	ARG	VAL	ALA	VAL	PHE	ARG
35	LEU	LEU	GLY	PHE	GLU	PRO	PHE	SER	GLN	ARG
36	LYS	LEU	SER	THR	LEU	LYS	ASP	GLU	SER	SER
37	ARG	ALA	TRP	THR	GLU	SER	SER	ILE	ASN	THR
38	LEU	GLU	HIS	HIS	HIS	HIS	HIS	HIS	HIS	HIS

Samples:

sample_1: Ghrelin, G1,S2,S3,F4,L5,S6,P7,E8,Q10,V12,Q14,P22,A23,P27 [U-13C; U-15N], 0.2 uM

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D SQ/DQ (Inadequate type)	sample_1	solid	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, data analysis

NMR spectrometers:

Bruker Avance 600 MHz

1	GLY	HIS	SER	ARG	MET	TRP	ASN	ALA	THR	PRO
2	SER	GLU	GLU	PRO	GLY	PHE	ASN	LEU	THR	LEU
3	ALA	ASP	LEU	ASP	TRP	ASP	ALA	SER	PRO	GLY
4	ASN	ASP	SER	LEU	GLY	ASP	GLU	LEU	LEU	GLN
5	LEU	PHE	PRO	ALA	PRO	LEU	LEU	ALA	GLY	VAL
6	THR	ALA	THR	CYS	VAL	ALA	LEU	PHE	VAL	VAL
7	GLY	ILE	ALA	GLY	ASN	LEU	LEU	THR	MET	LEU
8	VAL	VAL	SER	ARG	PHE	ARG	GLU	LEU	ARG	THR
9	THR	THR	ASN	LEU	TYR	LEU	SER	SER	MET	ALA
10	PHE	SER	ASP	LEU	LEU	ILE	PHE	LEU	CYS	MET
11	PRO	LEU	ASP	LEU	VAL	ARG	LEU	TRP	GLN	TYR
12	ARG	PRO	TRP	ASN	PHE	GLY	ASP	LEU	LEU	CYS
13	LYS	LEU	PHE	GLN	PHE	VAL	SER	GLU	SER	CYS
14	THR	TYR	ALA	THR	VAL	LEU	THR	ILE	THR	ALA
15	LEU	SER	VAL	GLU	ARG	TYR	PHE	ALA	ILE	CYS
16	PHE	PRO	LEU	ARG	ALA	LYS	VAL	VAL	VAL	THR
17	LYS	GLY	ARG	VAL	LYS	LEU	VAL	ILE	PHE	VAL
18	ILE	TRP	ALA	VAL	ALA	PHE	CYS	SER	ALA	GLY
19	PRO	ILE	PHE	VAL	LEU	VAL	GLY	VAL	GLU	HIS
20	GLU	ASN	GLY	THR	ASP	PRO	TRP	ASP	THR	ASN
21	GLU	CYS	ARG	PRO	THR	GLU	PHE	ALA	VAL	ARG
22	SER	GLY	LEU	LEU	THR	VAL	MET	VAL	TRP	VAL
23	SER	SER	ILE	PHE	PHE	PHE	LEU	PRO	VAL	PHE
24	CYS	LEU	THR	VAL	LEU	TYR	SER	LEU	ILE	GLY
25	ARG	LYS	LEU	TRP	ARG	ARG	ARG	ARG	GLY	ASP
26	ALA	VAL	VAL	GLY	ALA	SER	LEU	ARG	ASP	GLN
27	ASN	HIS	LYS	GLN	THR	VAL	LYS	MET	LEU	ALA
28	VAL	VAL	VAL	PHE	ALA	PHE	ILE	LEU	CYS	TRP
29	LEU	PRO	PHE	HIS	VAL	GLY	ARG	TYR	LEU	PHE
30	SER	LYS	SER	PHE	GLU	PRO	GLY	SER	LEU	GLU
31	ILE	ALA	GLN	ILE	SER	GLN	TYR	CYS	ASN	LEU
32	VAL	SER	PHE	VAL	LEU	PHE	TYR	LEU	SER	ALA
33	ALA	ILE	ASN	PRO	ILE	LEU	TYR	ASN	ILE	MET
34	SER	LYS	LYS	TYR	ARG	VAL	ALA	VAL	PHE	ARG
35	LEU	LEU	GLY	PHE	GLU	PRO	PHE	SER	GLN	ARG
36	LYS	LEU	SER	THR	LEU	LYS	ASP	GLU	SER	SER
37	ARG	ALA	TRP	THR	GLU	SER	SER	ILE	ASN	THR
38	LEU	GLU	HIS	HIS	HIS	HIS	HIS	HIS	HIS	HIS

1	GLY	HIS	SER	ARG	MET	TRP	ASN	ALA	THR	PRO
2	SER	GLU	GLU	PRO	GLY	PHE	ASN	LEU	THR	LEU
3	ALA	ASP	LEU	ASP	TRP	ASP	ALA	SER	PRO	GLY
4	ASN	ASP	SER	LEU	GLY	ASP	GLU	LEU	LEU	GLN
5	LEU	PHE	PRO	ALA	PRO	LEU	LEU	ALA	GLY	VAL
6	THR	ALA	THR	CYS	VAL	ALA	LEU	PHE	VAL	VAL
7	GLY	ILE	ALA	GLY	ASN	LEU	LEU	THR	MET	LEU
8	VAL	VAL	SER	ARG	PHE	ARG	GLU	LEU	ARG	THR
9	THR	THR	ASN	LEU	TYR	LEU	SER	SER	MET	ALA
10	PHE	SER	ASP	LEU	LEU	ILE	PHE	LEU	CYS	MET
11	PRO	LEU	ASP	LEU	VAL	ARG	LEU	TRP	GLN	TYR
12	ARG	PRO	TRP	ASN	PHE	GLY	ASP	LEU	LEU	CYS
13	LYS	LEU	PHE	GLN	PHE	VAL	SER	GLU	SER	CYS
14	THR	TYR	ALA	THR	VAL	LEU	THR	ILE	THR	ALA
15	LEU	SER	VAL	GLU	ARG	TYR	PHE	ALA	ILE	CYS
16	PHE	PRO	LEU	ARG	ALA	LYS	VAL	VAL	VAL	THR
17	LYS	GLY	ARG	VAL	LYS	LEU	VAL	ILE	PHE	VAL
18	ILE	TRP	ALA	VAL	ALA	PHE	CYS	SER	ALA	GLY
19	PRO	ILE	PHE	VAL	LEU	VAL	GLY	VAL	GLU	HIS
20	GLU	ASN	GLY	THR	ASP	PRO	TRP	ASP	THR	ASN
21	GLU	CYS	ARG	PRO	THR	GLU	PHE	ALA	VAL	ARG
22	SER	GLY	LEU	LEU	THR	VAL	MET	VAL	TRP	VAL
23	SER	SER	ILE	PHE	PHE	PHE	LEU	PRO	VAL	PHE
24	CYS	LEU	THR	VAL	LEU	TYR	SER	LEU	ILE	GLY
25	ARG	LYS	LEU	TRP	ARG	ARG	ARG	ARG	GLY	ASP
26	ALA	VAL	VAL	GLY	ALA	SER	LEU	ARG	ASP	GLN
27	ASN	HIS	LYS	GLN	THR	VAL	LYS	MET	LEU	ALA
28	VAL	VAL	VAL	PHE	ALA	PHE	ILE	LEU	CYS	TRP
29	LEU	PRO	PHE	HIS	VAL	GLY	ARG	TYR	LEU	PHE
30	SER	LYS	SER	PHE	GLU	PRO	GLY	SER	LEU	GLU
31	ILE	ALA	GLN	ILE	SER	GLN	TYR	CYS	ASN	LEU
32	VAL	SER	PHE	VAL	LEU	PHE	TYR	LEU	SER	ALA
33	ALA	ILE	ASN	PRO	ILE	LEU	TYR	ASN	ILE	MET
34	SER	LYS	LYS	TYR	ARG	VAL	ALA	VAL	PHE	ARG
35	LEU	LEU	GLY	PHE	GLU	PRO	PHE	SER	GLN	ARG
36	LYS	LEU	SER	THR	LEU	LYS	ASP	GLU	SER	SER
37	ARG	ALA	TRP	THR	GLU	SER	SER	ILE	ASN	THR
38	LEU	GLU	HIS	HIS	HIS	HIS	HIS	HIS	HIS	HIS

1	GLY	HIS	SER	ARG	MET	TRP	ASN	ALA	THR	PRO
2	SER	GLU	GLU	PRO	GLY	PHE	ASN	LEU	THR	LEU
3	ALA	ASP	LEU	ASP	TRP	ASP	ALA	SER	PRO	GLY
4	ASN	ASP	SER	LEU	GLY	ASP	GLU	LEU	LEU	GLN
5	LEU	PHE	PRO	ALA	PRO	LEU	LEU	ALA	GLY	VAL
6	THR	ALA	THR	CYS	VAL	ALA	LEU	PHE	VAL	VAL
7	GLY	ILE	ALA	GLY	ASN	LEU	LEU	THR	MET	LEU
8	VAL	VAL	SER	ARG	PHE	ARG	GLU	LEU	ARG	THR
9	THR	THR	ASN	LEU	TYR	LEU	SER	SER	MET	ALA
10	PHE	SER	ASP	LEU	LEU	ILE	PHE	LEU	CYS	MET
11	PRO	LEU	ASP	LEU	VAL	ARG	LEU	TRP	GLN	TYR
12	ARG	PRO	TRP	ASN	PHE	GLY	ASP	LEU	LEU	CYS
13	LYS	LEU	PHE	GLN	PHE	VAL	SER	GLU	SER	CYS
14	THR	TYR	ALA	THR	VAL	LEU	THR	ILE	THR	ALA
15	LEU	SER	VAL	GLU	ARG	TYR	PHE	ALA	ILE	CYS
16	PHE	PRO	LEU	ARG	ALA	LYS	VAL	VAL	VAL	THR
17	LYS	GLY	ARG	VAL	LYS	LEU	VAL	ILE	PHE	VAL
18	ILE	TRP	ALA	VAL	ALA	PHE	CYS	SER	ALA	GLY
19	PRO	ILE	PHE	VAL	LEU	VAL	GLY	VAL	GLU	HIS
20	GLU	ASN	GLY	THR	ASP	PRO	TRP	ASP	THR	ASN
21	GLU	CYS	ARG	PRO	THR	GLU	PHE	ALA	VAL	ARG
22	SER	GLY	LEU	LEU	THR	VAL	MET	VAL	TRP	VAL
23	SER	SER	ILE	PHE	PHE	PHE	LEU	PRO	VAL	PHE
24	CYS	LEU	THR	VAL	LEU	TYR	SER	LEU	ILE	GLY
25	ARG	LYS	LEU	TRP	ARG	ARG	ARG	ARG	GLY	ASP
26	ALA	VAL	VAL	GLY	ALA	SER	LEU	ARG	ASP	GLN
27	ASN	HIS	LYS	GLN	THR	VAL	LYS	MET	LEU	ALA
28	VAL	VAL	VAL	PHE	ALA	PHE	ILE	LEU	CYS	TRP
29	LEU	PRO	PHE	HIS	VAL	GLY	ARG	TYR	LEU	PHE
30	SER	LYS	SER	PHE	GLU	PRO	GLY	SER	LEU	GLU
31	ILE	ALA	GLN	ILE	SER	GLN	TYR	CYS	ASN	LEU
32	VAL	SER	PHE	VAL	LEU	PHE	TYR	LEU	SER	ALA
33	ALA	ILE	ASN	PRO	ILE	LEU	TYR	ASN	ILE	MET
34	SER	LYS	LYS	TYR	ARG	VAL	ALA	VAL	PHE	ARG
35	LEU	LEU	GLY	PHE	GLU	PRO	PHE	SER	GLN	ARG
36	LYS	LEU	SER	THR	LEU	LYS	ASP	GLU	SER	SER
37	ARG	ALA	TRP	THR	GLU	SER	SER	ILE	ASN	THR
38	LEU	GLU	HIS	HIS	HIS	HIS	HIS	HIS	HIS	HIS