BMRB Entry 27721

Name: Backbone, methyl and Arg Ne chemical shift assignments, relaxation data and order parameters of Galectin-3 bound to S
Published: 2018-12-21

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27721

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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:

Backbone, methyl and Arg Ne chemical shift assignments, relaxation data and order parameters of Galectin-3 bound to S

Deposition date:

2018-12-10

Original release date:

2018-12-21

Authors:

Verteramo, Maria Luisa; Stenstrom, Olof; Misini Ignjatovic, Majda; Caldararu, Octav; Olsson, Martin; Manzoni, Francesco; Leffler, Hakon; Oksanen, Esko; Logan, Derek; Nilsson, Ulf; Ryde, Ulf; Akke, Mikael

Citation:

Citation: Verteramo, Maria Luisa; Stenstrom, Olof; Misini Ignjatovic, Majda; Caldararu, Octav; Olsson, Martin; Manzoni, Francesco; Leffler, Hakon; Oksanen, Esko; Logan, Derek; Nilsson, Ulf; Ryde, Ulf; Akke, Mikael. "Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding." J. Am. Chem. Soc. 141, 2012-2026 (2019).
PubMed: 30618244

Assembly members:

Assembly members:
Galectin-3C, polymer, 138 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Galectin-3C: PLIVPYNLPLPGGVVPRMLI TILGTVKPNANRIALDFQRG NDVAFHFNPRFNENNRRVIV CNTKLDNNWGREERQSVFPF ESGKPFKIQVLVEPDHFKVA VNDAHLLQYNHRVKKLNEIS KLGISGDIDLTSASYTMI

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- assigned_chem_shift_list_2
heteronucl_NOEs
heteronucl_T1_relaxation
heteronucl_T2_relaxation
order_parameters
- Backbone_order_parameters
- Side-chain_order_parameters

Data type	Count
13C chemical shifts	58
15N chemical shifts	95
1H chemical shifts	269
T1 relaxation values	405
T2 relaxation values	418
heteronuclear NOE values	310
order parameters	142

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Galectin-3C	1

Entities:

Entity 1, Galectin-3C 138 residues - Formula weight is not available

1

PRO

LEU

ILE

VAL

PRO

TYR

ASN

LEU

PRO

LEU

2

PRO

GLY

VAL

PRO

ARG

MET

LEU

ILE

3

THR

ILE

LEU

GLY

THR

VAL

LYS

PRO

ASN

ALA

4

ASN

ARG

ILE

ALA

LEU

ASP

PHE

GLN

ARG

GLY

5

ASN

ASP

VAL

ALA

PHE

HIS

PHE

ASN

PRO

ARG

6

PHE

ASN

GLU

ASN

ARG

VAL

ILE

VAL

7

CYS

ASN

THR

LYS

LEU

ASP

ASN

TRP

GLY

8

ARG

GLU

ARG

GLN

SER

VAL

PHE

PRO

PHE

9

GLU

SER

GLY

LYS

PRO

PHE

LYS

ILE

GLN

VAL

10

LEU

VAL

GLU

PRO

ASP

HIS

PHE

LYS

VAL

ALA

11

VAL

ASN

ASP

ALA

HIS

LEU

GLN

TYR

ASN

12

HIS

ARG

VAL

LYS

LEU

ASN

GLU

ILE

SER

13

LYS

LEU

GLY

ILE

SER

GLY

ASP

ILE

ASP

LEU

14

THR

SER

ALA

SER

TYR

THR

MET

ILE

Samples:

15N-13C: Galectin-3, [U-100% 13C; U-100% 15N], 0.20 mM; compound S 0.32 mM

15N: Galectin-3, [U-100% 15N], 0.32 mM; compound S 0.35 mM

15N-13C-D2O: Galectin-3, [U-100% 13C; U-100% 15N; U-60% 2H], 0.34 mM; compound S 0.36 mM

sample_conditions_1: ionic strength: 0 M; pH: 7.4; pressure: 1 atm; temperature: 301 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCACB	15N-13C	isotropic	sample_conditions_1
2D 1H-15N HSQC	15N-13C	isotropic	sample_conditions_1
3D HCCH-COSY	15N-13C	isotropic	sample_conditions_1
2D 1H-13C HSQC	15N-13C	isotropic	sample_conditions_1
15N R1	15N	isotropic	sample_conditions_1
15N R1	15N	isotropic	sample_conditions_1
15N R1	15N	isotropic	sample_conditions_1
15N R2	15N	isotropic	sample_conditions_1
15N R2	15N	isotropic	sample_conditions_1
15N R2	15N	isotropic	sample_conditions_1
{H}-15N NOE	15N	isotropic	sample_conditions_1
{H}-15N NOE	15N	isotropic	sample_conditions_1
{H}-15N NOE	15N	isotropic	sample_conditions_1
R1(Dz)	15N-13C-D2O	isotropic	sample_conditions_1
R1(Dz)	15N-13C-D2O	isotropic	sample_conditions_1
R(3Dz-2)	15N-13C-D2O	isotropic	sample_conditions_1
R(3Dz-2)	15N-13C-D2O	isotropic	sample_conditions_1
R2(D+)	15N-13C-D2O	isotropic	sample_conditions_1
R2(D+)	15N-13C-D2O	isotropic	sample_conditions_1
R(D-Dz + DzD+)	15N-13C-D2O	isotropic	sample_conditions_1
R(D-Dz + DzD+)	15N-13C-D2O	isotropic	sample_conditions_1

Software:

VNMRJ, Varian - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

Analysis, CCPN - chemical shift assignment, data analysis

Relax, d'Auvergne, E. J. and Gooley, P. R. - data analysis

PINT, Patrik Lundstr m - data analysis

NMR spectrometers:

Agilent UnityPlus 500 MHz
Agilent UnityPlus 600 MHz
Bruker Avance 900 MHz