BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 27721

Title: Backbone, methyl and Arg Ne chemical shift assignments, relaxation data and order parameters of Galectin-3 bound to S   PubMed: 30618244

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: 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).

Assembly members:
Galectin-3C, polymer, 138 residues, Formula weight is not available

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

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

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

Data typeCount
13C chemical shifts58
15N chemical shifts95
1H chemical shifts269
T1 relaxation values405
T2 relaxation values418
heteronuclear NOE values310
order parameters142

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Galectin-3C1

Entities:

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

1   PROLEUILEVALPROTYRASNLEUPROLEU
2   PROGLYGLYVALVALPROARGMETLEUILE
3   THRILELEUGLYTHRVALLYSPROASNALA
4   ASNARGILEALALEUASPPHEGLNARGGLY
5   ASNASPVALALAPHEHISPHEASNPROARG
6   PHEASNGLUASNASNARGARGVALILEVAL
7   CYSASNTHRLYSLEUASPASNASNTRPGLY
8   ARGGLUGLUARGGLNSERVALPHEPROPHE
9   GLUSERGLYLYSPROPHELYSILEGLNVAL
10   LEUVALGLUPROASPHISPHELYSVALALA
11   VALASNASPALAHISLEULEUGLNTYRASN
12   HISARGVALLYSLYSLEUASNGLUILESER
13   LYSLEUGLYILESERGLYASPILEASPLEU
14   THRSERALASERTYRTHRMETILE

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:

NameSampleSample stateSample conditions
3D HNCACB15N-13Cisotropicsample_conditions_1
2D 1H-15N HSQC15N-13Cisotropicsample_conditions_1
3D HCCH-COSY15N-13Cisotropicsample_conditions_1
2D 1H-13C HSQC15N-13Cisotropicsample_conditions_1
15N R115Nisotropicsample_conditions_1
15N R115Nisotropicsample_conditions_1
15N R115Nisotropicsample_conditions_1
15N R215Nisotropicsample_conditions_1
15N R215Nisotropicsample_conditions_1
15N R215Nisotropicsample_conditions_1
{H}-15N NOE15Nisotropicsample_conditions_1
{H}-15N NOE15Nisotropicsample_conditions_1
{H}-15N NOE15Nisotropicsample_conditions_1
R1(Dz)15N-13C-D2Oisotropicsample_conditions_1
R1(Dz)15N-13C-D2Oisotropicsample_conditions_1
R(3Dz-2)15N-13C-D2Oisotropicsample_conditions_1
R(3Dz-2)15N-13C-D2Oisotropicsample_conditions_1
R2(D+)15N-13C-D2Oisotropicsample_conditions_1
R2(D+)15N-13C-D2Oisotropicsample_conditions_1
R(D-Dz + DzD+)15N-13C-D2Oisotropicsample_conditions_1
R(D-Dz + DzD+)15N-13C-D2Oisotropicsample_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

Related Database Links: