BMRB Entry 52898

Name: Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed to glycocholate and glycochenodeoxycholate
Published: 2025-11-15

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52898

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed to glycocholate and glycochenodeoxycholate

Deposition date:

2025-02-12

Original release date:

2025-11-15

Authors:

Teski, Tamara; Horvath, Gergo; Toke, Orsolya

Citation:

Citation: Teski, Tamara; Horvath, Gergo; Toke, Orsolya. "Determinants of site-selectivity in human ileal bile acid-binding protein by NMR dynamic analysis of a functionally-impaired mutant" J. Struct. Biol. 217, 108202-108202 (2025).
PubMed: 40268173

Assembly members:

Assembly members:
entity_1, polymer, 127 residues, Formula weight is not available
entity_GCH, non-polymer, 465.623 Da.
entity_CHO, non-polymer, 449.623 Da.

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: pMON5840

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AFTGKFEMESEKNYDEFMKL LGISSDVIEKARNFKIVTEV QQDGQDFTWSQHYSGGHTMT NKFTVGKESNIQTMGGKTFK ATVQMEGGKLVVNFPNYHQT SEIVGDKLVEVSTIGGVTYE RVSKRLA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
heteronucl_NOEs
- heteronucl_NOEs_1
heteronucl_T1_relaxation
- heteronucl_T1_relaxation_1
heteronucl_T2_relaxation
- heteronucl_T2_relaxation_1

Data type	Count
15N chemical shifts	124
1H chemical shifts	124
T1 relaxation values	124
T2 relaxation values	124
heteronuclear NOE values	124

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	human I-BABP	1
2	ligand, GCH	2
3	ligand, CHO	3

Entities:

Entity 1, human I-BABP 127 residues - Formula weight is not available

1

ALA

PHE

THR

GLY

LYS

PHE

GLU

MET

GLU

SER

2

GLU

LYS

ASN

TYR

ASP

GLU

PHE

MET

LYS

LEU

3

LEU

GLY

ILE

SER

ASP

VAL

ILE

GLU

LYS

4

ALA

ARG

ASN

PHE

LYS

ILE

VAL

THR

GLU

VAL

5

GLN

ASP

GLY

GLN

ASP

PHE

THR

TRP

SER

6

GLN

HIS

TYR

SER

GLY

HIS

THR

MET

THR

7

ASN

LYS

PHE

THR

VAL

GLY

LYS

GLU

SER

ASN

8

ILE

GLN

THR

MET

GLY

LYS

THR

PHE

LYS

9

ALA

THR

VAL

GLN

MET

GLU

GLY

LYS

LEU

10

VAL

ASN

PHE

PRO

ASN

TYR

HIS

GLN

THR

11

SER

GLU

ILE

VAL

GLY

ASP

LYS

LEU

VAL

GLU

12

VAL

SER

THR

ILE

GLY

VAL

THR

TYR

GLU

13

ARG

VAL

SER

LYS

ARG

LEU

ALA

Entity 2, ligand, GCH - C26 H43 N O6 - 465.623 Da.

1

GCH

Entity 3, ligand, CHO - C26 H43 N O5 - 449.623 Da.

1

CHO

Samples:

sample_1: human I-BABP, [U-100% 15N], 0.5 ± 0.01 mM; glycocholate 0.75 ± 0.02 mM; glycochenodeoxycholate 0.75 ± 0.02 mM; potassium phosphate 20 mM; potassium chloride 50 mM; sodium azide 0.05%

sample_2: human I-BABP, [U-100% 13C; U-100% 15N], 0.5 ± 0.01 mM; glycocholate 0.75 ± 0.02 mM; glycochenodeoxycholate 0.75 ± 0.02 mM; potassium phosphate 20 mM; potassium chloride 50 mM; sodium azide 0.05%

sample_conditions_1: ionic strength: 0.02 M; pH: 6.3; pressure: 1 atm; temperature: 291 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
T1/R1 relaxation	sample_1	isotropic	sample_conditions_1
T2/R2 relaxation	sample_1	isotropic	sample_conditions_1
1H-15N heteronoe	sample_1	isotropic	sample_conditions_1

Software:

VNMRj v4.2 - collection

Felix Accelrys - chemical shift assignment

CcpNMR - data analysis

NMR spectrometers:

Varian VNMRAS600 Varian NMR System 600 MHz