BMRB Entry 15084

Name: NMR structure of cl-BABP complexed to chenodeoxycholic acid
Published: 2008-02-11

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PDB ID: 2jn3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15084
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR structure of cl-BABP complexed to chenodeoxycholic acid

Deposition date:

2006-12-22

Original release date:

2008-02-11

Authors:

Eliseo, Tommaso; Ragona, Laura; Catalano, Maddalena; Assfalf, Michael; Paci, Maurizio; Zetta, Lucia; Molinari, Henriette; Cicero, Daniel

Citation:

Citation: Eliseo, Tommaso; Ragona, Laura; Catalano, Maddalena; Assfalf, Michael; Paci, Maurizio; Zetta, Lucia; Molinari, Henriette; Cicero, Daniel. "Structural and dynamic determinants of ligand binding in the ternary complex of chicken liver bile acid binding protein with two bile salts revealed by NMR." Biochemistry 46, 12557-12567 (2007).
PubMed: 17929837

Assembly members:

Assembly members:
cl-BABP, polymer, 125 residues, 392.572 Da.
JN3, non-polymer, 392.572 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):
cl-BABP: AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	596
15N chemical shifts	123
1H chemical shifts	898

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	cl-BABP	1
2	CDA-1	2
3	CDA-2	2

Entities:

Entity 1, cl-BABP 125 residues - 392.572 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, CDA-1 - C24 H40 O4 - 392.572 Da.

1

JN3

Samples:

sample_1: cl-BABP, [U-100% 13C; U-100% 15N], 1.2 mM; CDA 3 mM; H2O 90%; D2O 10%

sample_2: cl-BABP, [U-100% 13C; U-100% 15N], 1.2 mM; CDA 3 mM; H2O 100%

sample_3: cl-BABP, [U-100% 13C; U-100% 15N], 1.2 mM; CDA 3 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.15 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0.15 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

sample_conditions_3: ionic strength: 0.45 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D (H)CCH-TOCSY	sample_2	isotropic	sample_conditions_2
3D H(C)CH-TOCSY	sample_2	isotropic	sample_conditions_2
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 13C-edited 13C-filtered NOESY	sample_2	isotropic	sample_conditions_2

Software:

xwinnmr, Bruker Biospin - collection

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

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMRView, Johnson, One Moon Scientific - data analysis

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance 400 MHz
Bruker Avance 500 MHz

BMRB	15854 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