BMRB Entry 52878

Name: SMART A*02:01 in complex with NYESOV peptide
Published: 2025-05-23

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52878

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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:

SMART A*02:01 in complex with NYESOV peptide

Deposition date:

2025-01-21

Original release date:

2025-05-23

Authors:

Woodward, Claire; Sgourakis, Nikolaos

Citation:

Citation: Woodward, Claire; Chaudhuri, Apala; Chen, Xiaojing; White, William; Garcia, K.; Baker, David; Sgourakis, Nikolaos. "Solution mapping of MHC-I:TCR interactions using a minimalistic protein system" Proc. Natl. Acad. Sci. U.S.A. ., .-. (2025).

Assembly members:

Assembly members:
entity_1, polymer, 250 residues, Formula weight is not available
entity_2, polymer, 9 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: DREDVERLLRSVEWAIKAGD PYSARILVELAREDAEKIGD ERLRREVEELLRELEELEEE LARLPKLPPDGSHSMKYIFT SISRPGRGEPRFIAVGYVDD TQFVRFDSDAASQRMEPRAP WIEQEGPEYWDGETRKVKAH SQTHRVDLGTLRGYYNQSEA GSHTVQRMYGCDVDENWRFV RGYHQYAYDGKDYIALKEDL RSWTAADMAAQTTKHKWEAA HVAEQLRAYLEGTCVEWLRR YLENGKETLQ
entity_2: SLLMWITQV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	595
15N chemical shifts	204
1H chemical shifts	204

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SMART A*02:01	1
2	NYESOV	2

Entities:

Entity 1, SMART A*02:01 250 residues - Formula weight is not available

1	ASP	ARG	GLU	ASP	VAL	GLU	ARG	LEU	LEU	ARG
2	SER	VAL	GLU	TRP	ALA	ILE	LYS	ALA	GLY	ASP
3	PRO	TYR	SER	ALA	ARG	ILE	LEU	VAL	GLU	LEU
4	ALA	ARG	GLU	ASP	ALA	GLU	LYS	ILE	GLY	ASP
5	GLU	ARG	LEU	ARG	ARG	GLU	VAL	GLU	GLU	LEU
6	LEU	ARG	GLU	LEU	GLU	GLU	LEU	GLU	GLU	GLU
7	LEU	ALA	ARG	LEU	PRO	LYS	LEU	PRO	PRO	ASP
8	GLY	SER	HIS	SER	MET	LYS	TYR	ILE	PHE	THR
9	SER	ILE	SER	ARG	PRO	GLY	ARG	GLY	GLU	PRO
10	ARG	PHE	ILE	ALA	VAL	GLY	TYR	VAL	ASP	ASP
11	THR	GLN	PHE	VAL	ARG	PHE	ASP	SER	ASP	ALA
12	ALA	SER	GLN	ARG	MET	GLU	PRO	ARG	ALA	PRO
13	TRP	ILE	GLU	GLN	GLU	GLY	PRO	GLU	TYR	TRP
14	ASP	GLY	GLU	THR	ARG	LYS	VAL	LYS	ALA	HIS
15	SER	GLN	THR	HIS	ARG	VAL	ASP	LEU	GLY	THR
16	LEU	ARG	GLY	TYR	TYR	ASN	GLN	SER	GLU	ALA
17	GLY	SER	HIS	THR	VAL	GLN	ARG	MET	TYR	GLY
18	CYS	ASP	VAL	ASP	GLU	ASN	TRP	ARG	PHE	VAL
19	ARG	GLY	TYR	HIS	GLN	TYR	ALA	TYR	ASP	GLY
20	LYS	ASP	TYR	ILE	ALA	LEU	LYS	GLU	ASP	LEU
21	ARG	SER	TRP	THR	ALA	ALA	ASP	MET	ALA	ALA
22	GLN	THR	THR	LYS	HIS	LYS	TRP	GLU	ALA	ALA
23	HIS	VAL	ALA	GLU	GLN	LEU	ARG	ALA	TYR	LEU
24	GLU	GLY	THR	CYS	VAL	GLU	TRP	LEU	ARG	ARG
25	TYR	LEU	GLU	ASN	GLY	LYS	GLU	THR	LEU	GLN

Entity 2, NYESOV 9 residues - Formula weight is not available

1

SER

LEU

MET

TRP

ILE

THR

GLN

VAL

Samples:

sample_1: SMART A*02:01, [U-13C; U-15N; U-2H], 470 uM; NYESOV 500 uM; sodium phosphate 20 mM; NaCl 100 mM; sodium azide ~1 mM; Roche protease inhibitor ~0.1 x

sample_conditions_1: ionic strength: 100 mM; pH: 7.2; pressure: 1 atm; temperature: 37 C

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CA)CB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

NMRPipe - processing

Poky - chemical shift assignment

NMR spectrometers:

Bruker AVANCE NEO 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks

1	ASP	ARG	GLU	ASP	VAL	GLU	ARG	LEU	LEU	ARG
2	SER	VAL	GLU	TRP	ALA	ILE	LYS	ALA	GLY	ASP
3	PRO	TYR	SER	ALA	ARG	ILE	LEU	VAL	GLU	LEU
4	ALA	ARG	GLU	ASP	ALA	GLU	LYS	ILE	GLY	ASP
5	GLU	ARG	LEU	ARG	ARG	GLU	VAL	GLU	GLU	LEU
6	LEU	ARG	GLU	LEU	GLU	GLU	LEU	GLU	GLU	GLU
7	LEU	ALA	ARG	LEU	PRO	LYS	LEU	PRO	PRO	ASP
8	GLY	SER	HIS	SER	MET	LYS	TYR	ILE	PHE	THR
9	SER	ILE	SER	ARG	PRO	GLY	ARG	GLY	GLU	PRO
10	ARG	PHE	ILE	ALA	VAL	GLY	TYR	VAL	ASP	ASP
11	THR	GLN	PHE	VAL	ARG	PHE	ASP	SER	ASP	ALA
12	ALA	SER	GLN	ARG	MET	GLU	PRO	ARG	ALA	PRO
13	TRP	ILE	GLU	GLN	GLU	GLY	PRO	GLU	TYR	TRP
14	ASP	GLY	GLU	THR	ARG	LYS	VAL	LYS	ALA	HIS
15	SER	GLN	THR	HIS	ARG	VAL	ASP	LEU	GLY	THR
16	LEU	ARG	GLY	TYR	TYR	ASN	GLN	SER	GLU	ALA
17	GLY	SER	HIS	THR	VAL	GLN	ARG	MET	TYR	GLY
18	CYS	ASP	VAL	ASP	GLU	ASN	TRP	ARG	PHE	VAL
19	ARG	GLY	TYR	HIS	GLN	TYR	ALA	TYR	ASP	GLY
20	LYS	ASP	TYR	ILE	ALA	LEU	LYS	GLU	ASP	LEU
21	ARG	SER	TRP	THR	ALA	ALA	ASP	MET	ALA	ALA
22	GLN	THR	THR	LYS	HIS	LYS	TRP	GLU	ALA	ALA
23	HIS	VAL	ALA	GLU	GLN	LEU	ARG	ALA	TYR	LEU
24	GLU	GLY	THR	CYS	VAL	GLU	TRP	LEU	ARG	ARG
25	TYR	LEU	GLU	ASN	GLY	LYS	GLU	THR	LEU	GLN

1	ASP	ARG	GLU	ASP	VAL	GLU	ARG	LEU	LEU	ARG
2	SER	VAL	GLU	TRP	ALA	ILE	LYS	ALA	GLY	ASP
3	PRO	TYR	SER	ALA	ARG	ILE	LEU	VAL	GLU	LEU
4	ALA	ARG	GLU	ASP	ALA	GLU	LYS	ILE	GLY	ASP
5	GLU	ARG	LEU	ARG	ARG	GLU	VAL	GLU	GLU	LEU
6	LEU	ARG	GLU	LEU	GLU	GLU	LEU	GLU	GLU	GLU
7	LEU	ALA	ARG	LEU	PRO	LYS	LEU	PRO	PRO	ASP
8	GLY	SER	HIS	SER	MET	LYS	TYR	ILE	PHE	THR
9	SER	ILE	SER	ARG	PRO	GLY	ARG	GLY	GLU	PRO
10	ARG	PHE	ILE	ALA	VAL	GLY	TYR	VAL	ASP	ASP
11	THR	GLN	PHE	VAL	ARG	PHE	ASP	SER	ASP	ALA
12	ALA	SER	GLN	ARG	MET	GLU	PRO	ARG	ALA	PRO
13	TRP	ILE	GLU	GLN	GLU	GLY	PRO	GLU	TYR	TRP
14	ASP	GLY	GLU	THR	ARG	LYS	VAL	LYS	ALA	HIS
15	SER	GLN	THR	HIS	ARG	VAL	ASP	LEU	GLY	THR
16	LEU	ARG	GLY	TYR	TYR	ASN	GLN	SER	GLU	ALA
17	GLY	SER	HIS	THR	VAL	GLN	ARG	MET	TYR	GLY
18	CYS	ASP	VAL	ASP	GLU	ASN	TRP	ARG	PHE	VAL
19	ARG	GLY	TYR	HIS	GLN	TYR	ALA	TYR	ASP	GLY
20	LYS	ASP	TYR	ILE	ALA	LEU	LYS	GLU	ASP	LEU
21	ARG	SER	TRP	THR	ALA	ALA	ASP	MET	ALA	ALA
22	GLN	THR	THR	LYS	HIS	LYS	TRP	GLU	ALA	ALA
23	HIS	VAL	ALA	GLU	GLN	LEU	ARG	ALA	TYR	LEU
24	GLU	GLY	THR	CYS	VAL	GLU	TRP	LEU	ARG	ARG
25	TYR	LEU	GLU	ASN	GLY	LYS	GLU	THR	LEU	GLN

1	ASP	ARG	GLU	ASP	VAL	GLU	ARG	LEU	LEU	ARG
2	SER	VAL	GLU	TRP	ALA	ILE	LYS	ALA	GLY	ASP
3	PRO	TYR	SER	ALA	ARG	ILE	LEU	VAL	GLU	LEU
4	ALA	ARG	GLU	ASP	ALA	GLU	LYS	ILE	GLY	ASP
5	GLU	ARG	LEU	ARG	ARG	GLU	VAL	GLU	GLU	LEU
6	LEU	ARG	GLU	LEU	GLU	GLU	LEU	GLU	GLU	GLU
7	LEU	ALA	ARG	LEU	PRO	LYS	LEU	PRO	PRO	ASP
8	GLY	SER	HIS	SER	MET	LYS	TYR	ILE	PHE	THR
9	SER	ILE	SER	ARG	PRO	GLY	ARG	GLY	GLU	PRO
10	ARG	PHE	ILE	ALA	VAL	GLY	TYR	VAL	ASP	ASP
11	THR	GLN	PHE	VAL	ARG	PHE	ASP	SER	ASP	ALA
12	ALA	SER	GLN	ARG	MET	GLU	PRO	ARG	ALA	PRO
13	TRP	ILE	GLU	GLN	GLU	GLY	PRO	GLU	TYR	TRP
14	ASP	GLY	GLU	THR	ARG	LYS	VAL	LYS	ALA	HIS
15	SER	GLN	THR	HIS	ARG	VAL	ASP	LEU	GLY	THR
16	LEU	ARG	GLY	TYR	TYR	ASN	GLN	SER	GLU	ALA
17	GLY	SER	HIS	THR	VAL	GLN	ARG	MET	TYR	GLY
18	CYS	ASP	VAL	ASP	GLU	ASN	TRP	ARG	PHE	VAL
19	ARG	GLY	TYR	HIS	GLN	TYR	ALA	TYR	ASP	GLY
20	LYS	ASP	TYR	ILE	ALA	LEU	LYS	GLU	ASP	LEU
21	ARG	SER	TRP	THR	ALA	ALA	ASP	MET	ALA	ALA
22	GLN	THR	THR	LYS	HIS	LYS	TRP	GLU	ALA	ALA
23	HIS	VAL	ALA	GLU	GLN	LEU	ARG	ALA	TYR	LEU
24	GLU	GLY	THR	CYS	VAL	GLU	TRP	LEU	ARG	ARG
25	TYR	LEU	GLU	ASN	GLY	LYS	GLU	THR	LEU	GLN