Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53387

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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:

Assignment of 1H, 15N and 13C resonances of the carbohydrate recognition domain of human galectin-3

Deposition date:

2025-10-13

Original release date:

2026-08-03

Authors:

Habanova, Nina

Citation:

Citation: Habanova, Nina; Zyka, Jakub; Prouza, Vit; Kozak, Jaroslav; Zavrel, Martin; Kozisek, Milan; Srb, Pavel; Choutka, Jan; Parkan, Kamil; Pohl, Radek. "Axial Symmetry Directs Ligand Orientation in Galectin-3 " J. Med. Chem. ., .-. (2026).
PubMed: 42503661

Assembly members:

Assembly members:
entity_1, polymer, 139 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-22b(+)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MPLIVPYNLPLPGGVVPRML ITILGTVKPNANRIALDFQR GNDVAFHFNPRFNENNRRVI VCNTKLDNNWGREERQSVFP FESGKPFKIQVLVEPDHFKV AVNDAHLLQYNHRVKKLNEI SKLGISGDIDLTSASYTMI

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	407
15N chemical shifts	120
1H chemical shifts	173

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Gal-3 monomer	1

Entities:

Entity 1, Gal-3 monomer 139 residues - Formula weight is not available

1

MET

PRO

LEU

ILE

VAL

PRO

TYR

ASN

LEU

PRO

2

LEU

PRO

GLY

VAL

PRO

ARG

MET

LEU

3

ILE

THR

ILE

LEU

GLY

THR

VAL

LYS

PRO

ASN

4

ALA

ASN

ARG

ILE

ALA

LEU

ASP

PHE

GLN

ARG

5

GLY

ASN

ASP

VAL

ALA

PHE

HIS

PHE

ASN

PRO

6

ARG

PHE

ASN

GLU

ASN

ARG

VAL

ILE

7

VAL

CYS

ASN

THR

LYS

LEU

ASP

ASN

TRP

8

GLY

ARG

GLU

ARG

GLN

SER

VAL

PHE

PRO

9

PHE

GLU

SER

GLY

LYS

PRO

PHE

LYS

ILE

GLN

10

VAL

LEU

VAL

GLU

PRO

ASP

HIS

PHE

LYS

VAL

11

ALA

VAL

ASN

ASP

ALA

HIS

LEU

GLN

TYR

12

ASN

HIS

ARG

VAL

LYS

LEU

ASN

GLU

ILE

13

SER

LYS

LEU

GLY

ILE

SER

GLY

ASP

ILE

ASP

14

LEU

THR

SER

ALA

SER

TYR

THR

MET

ILE

Samples:

sample_1: Gal-3 monomer, [U-100% 13C; U-100% 15N], 620 uM; sodium phosphate 25 mM

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

TOPSPIN - collection

POKY - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III HD 850 MHz

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

BMRB Entry 53387