BMRB Entry 15434

Name: Solution-State Structures of Oleate-Liganded LFABP, Major Form of 1:2 Protein-Ligand Complex
Published: 2008-06-18

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PDB ID: 2ju8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15434
MolProbity Validation Chart

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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: Solution-State Structures of Oleate-Liganded LFABP, Major Form of 1:2 Protein-Ligand Complex PubMed: 17927211

Deposition date: 2007-08-15 Original release date: 2008-06-18

Authors: He, Yan; Yang, Xiaomin; Wang, Hsin; Estephan, Rima; Francis, Fouad; Kodukula, Sarala; Storch, Judith; Stark, Ruth

Citation: He, Yan; Yang, Xiaomin; Wang, Hsin; Estephan, Rima; Francis, Fouad; Kodukula, Sarala; Storch, Judith; Stark, Ruth. "Solution-state molecular structure of apo and oleate-liganded liver fatty acid-binding protein" Biochemistry 46, 12543-12556 (2007).

Assembly members:
LFABP, polymer, 127 residues, 14295.663 Da.
OLA, non-polymer, 282.461 Da.

Natural source: Common Name: Rat Taxonomy ID: 10116 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rattus norvegicus

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

Entity Sequences (FASTA):
LFABP: MNFSGKYQVQSQENFEPFMK AMGLPEDLIQKGKDIKGVSE IVHEGKKVKLTITYGSKVIH NEFTLGEECELETMTGEKVK AVVKMEGDNKMVTTFKGIKS VTEFNGDTITNTMTLGDIVY KRVSKRI

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list

Data type	Count
13C chemical shifts	608
15N chemical shifts	135
1H chemical shifts	862

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	LFABP	1
2	OLA128	2
3	OLA129	2

Entities:

Entity 1, LFABP 127 residues - 14295.663 Da.

1

MET

ASN

PHE

SER

GLY

LYS

TYR

GLN

VAL

GLN

2

SER

GLN

GLU

ASN

PHE

GLU

PRO

PHE

MET

LYS

3

ALA

MET

GLY

LEU

PRO

GLU

ASP

LEU

ILE

GLN

4

LYS

GLY

LYS

ASP

ILE

LYS

GLY

VAL

SER

GLU

5

ILE

VAL

HIS

GLU

GLY

LYS

VAL

LYS

LEU

6

THR

ILE

THR

TYR

GLY

SER

LYS

VAL

ILE

HIS

7

ASN

GLU

PHE

THR

LEU

GLY

GLU

CYS

GLU

8

LEU

GLU

THR

MET

THR

GLY

GLU

LYS

VAL

LYS

9

ALA

VAL

LYS

MET

GLU

GLY

ASP

ASN

LYS

10

MET

VAL

THR

PHE

LYS

GLY

ILE

LYS

SER

11

VAL

THR

GLU

PHE

ASN

GLY

ASP

THR

ILE

THR

12

ASN

THR

MET

THR

LEU

GLY

ASP

ILE

VAL

TYR

13

LYS

ARG

VAL

SER

LYS

ARG

ILE

Entity 2, OLA128 - C18 H34 O2 - 282.461 Da.

1

OLA

Samples:

sample_2: LFABP, [U-99% 15N], 0.7 – 1.0 mM; sodium phosphate 50 mM; sodium azide 0.02%; EDTA 5 uM; D2O 98%; oleate, [U-99% 13C], 3 eq; sodium chloride 100 mM

sample_3: LFABP, [U-99% 13C; U-99% 15N], 0.7 – 1.0 mM; sodium phosphate 50 mM; sodium azide 0.02%; EDTA 5 uM; D2O 5%; oleate 3 eq; sodium chloride 100 mM

sample_1: LFABP, [U-99% 13C; U-99% 15N], 0.7 – 1.0 mM; sodium phosphate 50 mM; sodium azide 0.02%; EDTA 5 uM; D2O 100%; oleate 3 eq; sodium chloride 100 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 7; pressure: 1 atm; temperature: 303 K

sample_conditions_2: ionic strength: 0.15 M; pD: 7; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 13C-filtered NOE	sample_1	isotropic	sample_conditions_2
3D 13C-filtered NOE	sample_2	isotropic	sample_conditions_1
3D 13C-filtered NOE	sample_3	isotropic	sample_conditions_1
3D 13C-filtered NOE	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HMQC-TOCSY	sample_2	isotropic	sample_conditions_1

Software:

ARIA v1.2, Linge, O'Donoghue and Nilges - structure solution

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

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

NMRView v5, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking

VNMR v6.1C, Varian - collection

Molmol, Koradi, Billeter and Wuthrich - data analysis, graphic display

Procheck, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Th - structure analysis

NMR spectrometers:

Varian INOVA 600 MHz
Bruker Avance 800 MHz

Biological Magnetic Resonance Data Bank