BMRB Entry 15854

Name: NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate
Published: 2008-11-17

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PDB ID: 2k62
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR15854
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate

Deposition date:

2008-07-03

Original release date:

2008-11-17

Authors:

Tomaselli, Simona; Zanzoni, Serena; Ragona, Laura; Gianolio, Eliana; Aime, Silvio; Assfalg, Michael; Molinari, Henriette

Citation:

Citation: Tomaselli, Simona; Zanzoni, Serena; Ragona, Laura; Gianolio, Eliana; Aime, Silvio; Assfalg, Michael; Molinari, Henriette. "Solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based gadolinium(III)-chelate, a potential hepatospecific magnetic resonance imaging contrast agent" J. Med. Chem. 51, 6782-6792 (2008).
PubMed: 18939814

Assembly members:

Assembly members:
Gd(III)-chelate, polymer, 125 residues, 14100.300 Da.
(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid, non-polymer, 822.982 Da.

Natural source:

Natural source: Common Name: Chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Gallus gallus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: PET24D

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Gd(III)-chelate: AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	810
13C chemical shifts	531
15N chemical shifts	124

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	INOSINE 5'-TRIPHOSPHATE_1	2
3	INOSINE 5'-TRIPHOSPHATE_2	2

Entities:

Entity 1, entity_1 125 residues - 14100.300 Da.

1

ALA

PHE

SER

GLY

THR

TRP

GLN

VAL

TYR

ALA

2

GLN

GLU

ASN

TYR

GLU

PHE

LEU

LYS

ALA

3

LEU

ALA

LEU

PRO

GLU

ASP

LEU

ILE

LYS

MET

4

ALA

ARG

ASP

ILE

LYS

PRO

ILE

VAL

GLU

ILE

5

GLN

LYS

GLY

ASP

PHE

VAL

THR

6

SER

LYS

THR

PRO

ARG

GLN

THR

VAL

THR

ASN

7

SER

PHE

THR

LEU

GLY

LYS

GLU

ALA

ASP

ILE

8

THR

MET

ASP

GLY

LYS

LEU

LYS

CYS

9

THR

VAL

HIS

LEU

ALA

ASN

GLY

LYS

LEU

VAL

10

THR

LYS

SER

GLU

LYS

PHE

SER

HIS

GLU

GLN

11

GLU

VAL

LYS

GLY

ASN

GLU

MET

VAL

GLU

THR

12

ILE

THR

PHE

GLY

VAL

THR

LEU

ILE

ARG

13

ARG

SER

LYS

ARG

VAL

Entity 2, INOSINE 5'-TRIPHOSPHATE_1 - C41 H66 N4 O13 - 822.982 Da.

1

ITL

Samples:

sample_1: entity_1, [U-100% 13C; U-100% 15N], 0.3 mM; D2O, [U-100% 2H], 10%; H2O 90%

sample_conditions_1: temperature: 298 K; pH: 7.2; pressure: 1 atm; ionic strength: 30 mM

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 900 MHz

BMRB	15084 16309 16310 16458 17767
PDB	1MVG 1TVQ 1TW4 1ZRY 2JN3 2K62 2LFO
GB	AAK58094 ADE59142 ADE59143 ADE59144 ADE59145
PRF	2106165A
REF	NP_989965
SP	P80226
AlphaFold	P80226