BMRB Entry 51352

Name: 1H,13C,15N backbone assignment of the human interleukin-1 receptor antagonist C66A/C122A
Published: 2023-07-04

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51352

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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:

1H,13C,15N backbone assignment of the human interleukin-1 receptor antagonist C66A/C122A

Deposition date:

2022-03-08

Original release date:

2023-07-04

Authors:

Bishop, Anthony; Kotaru, Sravya; Torres Montalvo, Glorise; Mimun, Kyle; Wand, Joshua

Citation:

Citation: Bishop, Anthony; Torres-Montalvo, Glorise; Kotaru, Sravya; Mimun, Kyle; Wand, A Joshua. "Robust automated backbone triple resonance NMR assignments of proteins using Bayesian-based simulated annealing" Nat. Commun. 14, 1556-1556 (2023).
PubMed: 36944645

Assembly members:

Assembly members:
entity_1, polymer, 152 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-15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: RPSGRKSSKMQAFRIWDVNQ KTFYLRNNQLVAGYLQGPNV NLEEKIDVVPIEPHALFLGI HGGKMALSCVKSGDETRLQL EAVNITDLSENRKQDKRFAF IRSDSGPTTSFESAACPGWF LATAMEADQPVSLTNMPDEG VMVTKFYFQEDE

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	424
15N chemical shifts	130
1H chemical shifts	130

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	C66A/C122A Interleukin-1 antagonist	1

Entities:

Entity 1, C66A/C122A Interleukin-1 antagonist 152 residues - Formula weight is not available

1

ARG

PRO

SER

GLY

ARG

LYS

SER

LYS

MET

2

GLN

ALA

PHE

ARG

ILE

TRP

ASP

VAL

ASN

GLN

3

LYS

THR

PHE

TYR

LEU

ARG

ASN

GLN

LEU

4

VAL

ALA

GLY

TYR

LEU

GLN

GLY

PRO

ASN

VAL

5

ASN

LEU

GLU

LYS

ILE

ASP

VAL

PRO

6

ILE

GLU

PRO

HIS

ALA

LEU

PHE

LEU

GLY

ILE

7

HIS

GLY

LYS

MET

ALA

LEU

SER

CYS

VAL

8

LYS

SER

GLY

ASP

GLU

THR

ARG

LEU

GLN

LEU

9

GLU

ALA

VAL

ASN

ILE

THR

ASP

LEU

SER

GLU

10

ASN

ARG

LYS

GLN

ASP

LYS

ARG

PHE

ALA

PHE

11

ILE

ARG

SER

ASP

SER

GLY

PRO

THR

SER

12

PHE

GLU

SER

ALA

CYS

PRO

GLY

TRP

PHE

13

LEU

ALA

THR

ALA

MET

GLU

ALA

ASP

GLN

PRO

14

VAL

SER

LEU

THR

ASN

MET

PRO

ASP

GLU

GLY

15

VAL

MET

VAL

THR

LYS

PHE

TYR

PHE

GLN

GLU

16

ASP

GLU

Samples:

sample_1: DSS 100 uM; C66A/C122A Interleukin-1 antagonist, [U-100% 13C; U-100% 15N], 1 mM; sodium azide 0.02%; MES 25 mM; sodium chloride 100 mM

sample_conditions_1: pH: 6; temperature: 308.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1

Software:

istHMS - processing

NMRbox - processing

NMRPipe - processing

ShiftX2 - chemical shift calculation

SPARKY - data analysis, peak picking

TOPSPIN - collection

NMR spectrometers:

Bruker AVANCE NEO 800 MHz
Bruker AVANCE III 500 MHz

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