BMRB Entry 51950

Name: 1H, 13C, 15N chemical shifts of human IL-1b (V47A) at pH 7.4 at 296 K and 309 K
Published: 2023-09-07

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51950

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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 chemical shifts of human IL-1b (V47A) at pH 7.4 at 296 K and 309 K

Deposition date:

2023-05-03

Original release date:

2023-09-07

Authors:

Hommel, Ulrich; Brady, Jacob

Citation:

Citation: Hommel, Ulrich; Hurth, Konstanze; Rondeau, Jean-Michel; Vulpetti, Anna; Ostermeier, Daniela; Boettcher, Andreas; Brady, Jacob; Hediger, Michael; Lehmann, Sylvie; Koch, Elke; Blechschmidt, Anke; Yamamoto, Rina; Tundo-Dottorello, Valentina; Haenni-Holzinger, Sandra; Kaiser, Christian; Lehr, Philipp; Lingel, Andreas; Mureddu, Lucca; Schleberger, Christian; Blank, Jutta; Ramage, Paul; Freuler, Felix; Eder, Joerg; Bornancin, Frederic. "Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1b" Nat. Commun. 14, 5497-5497 (2023).
PubMed: 37679328

Assembly members:

Assembly members:
entity_1, polymer, 153 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: pET17b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: APVRSLNCTLRDSQQKSLVM SGPYELKALHLQGQDMEQQV VFSMSFAQGEESNDKIPVAL GLKEKNLYLSCVLKDDKPTL QLESVDPKNYPKKKMEKRFV FNKIEINNKLEFESAQFPNW YISTSQAENMPVFLGGTKGG QDITDFTMQFVSS

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	264
15N chemical shifts	266
1H chemical shifts	266

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	human interleukin-1beta	1

Entities:

Entity 1, human interleukin-1beta 153 residues - Formula weight is not available

1

ALA

PRO

VAL

ARG

SER

LEU

ASN

CYS

THR

LEU

2

ARG

ASP

SER

GLN

LYS

SER

LEU

VAL

MET

3

SER

GLY

PRO

TYR

GLU

LEU

LYS

ALA

LEU

HIS

4

LEU

GLN

GLY

GLN

ASP

MET

GLU

GLN

VAL

5

VAL

PHE

SER

MET

SER

PHE

ALA

GLN

GLY

GLU

6

GLU

SER

ASN

ASP

LYS

ILE

PRO

VAL

ALA

LEU

7

GLY

LEU

LYS

GLU

LYS

ASN

LEU

TYR

LEU

SER

8

CYS

VAL

LEU

LYS

ASP

LYS

PRO

THR

LEU

9

GLN

LEU

GLU

SER

VAL

ASP

PRO

LYS

ASN

TYR

10

PRO

LYS

MET

GLU

LYS

ARG

PHE

VAL

11

PHE

ASN

LYS

ILE

GLU

ILE

ASN

LYS

LEU

12

GLU

PHE

GLU

SER

ALA

GLN

PHE

PRO

ASN

TRP

13

TYR

ILE

SER

THR

SER

GLN

ALA

GLU

ASN

MET

14

PRO

VAL

PHE

LEU

GLY

THR

LYS

GLY

15

GLN

ASP

ILE

THR

ASP

PHE

THR

MET

GLN

PHE

16

VAL

SER

Samples:

sample_1: human interleukin-1beta, [U-100% 13C; U-100% 15N], 0.75 mM; NaCl 140 mM; KCl 3 mM

sample_conditions_1: ionic strength: 143 mM; pH: 7.4; temperature: 296 K

sample_conditions_2: ionic strength: 143 mM; pH: 7.4; temperature: 309 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_2
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_2

Software:

TOPSPIN and CCPNMR3.1 - collection, data analysis

NMR spectrometers:

Bruker AVANCE III 800 MHz

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