BMRB Entry 19843

Name: Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate
Published: 2014-05-05

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PDB ID: 2mm3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19843
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate

Deposition date: 2014-03-07 Original release date: 2014-05-05

Authors: Horvath, Gergo; Egyed, Orsolya; Bencsura, Akos; Simon, Agnes; Tochtrop, Gregory; DeKoster, Gergory; Covey, Douglas; Cistola, David; Toke, Orsolya

Citation: Horvath, Gergo; Egyed, Orsolya; Bencsura, Akos; Simon, Agnes; Tochtrop, Gregory; DeKoster, Gergory; Covey, Douglas; Cistola, David; Toke, Orsolya. "Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate" Biochem. Biophys. Res. Commun. ., .-..

Assembly members:
entity_1, polymer, 127 residues, 14258.153 Da.
entity_GCH, non-polymer, 465.623 Da.
entity_CHO, non-polymer, 449.623 Da.

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):
entity_1: AFTGKFEMESEKNYDEFMKL LGISSDVIEKARNFKIVTEV QQDGQDFTWSQHYSGGHTMT NKFTVGKESNIQTMGGKTFK ATVQMEGGKLVVNFPNYHQT SEIVGDKLVEVSTIGGVTYE RVSKRLA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	541
15N chemical shifts	139
1H chemical shifts	884

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	GLYCOCHOLIC ACID	2
3	GLYCOCHENODEOXYCHOLIC ACID	3

Samples:

sample_1: human ileal bile acid-binding protein, [U-13C; U-15N], 1.0 mM; GLYCOCHOLIC ACID 1.5 mM; GLYCOCHENODEOXYCHOLIC ACID 1.5 mM; potassium phosphate 20 mM; potassium chloride 50 mM; sodium azide 0.05%

sample_2: human ileal bile acid-binding protein 1.0 mM; GLYCOCHOLIC ACID, [U-15N], 1.5 mM; GLYCOCHENODEOXYCHOLIC ACID, [U-15N], 1.5 mM; potassium phosphate 20 mM; potassium chloride 50 mM; sodium azide 0.05%

sample_3: human ileal bile acid-binding protein 1.0 mM; GLYCOCHOLIC ACID, [1',2'-13C], 1.5 mM; GLYCOCHENODEOXYCHOLIC ACID, [1',2'-13C], 1.5 mM; potassium phosphate 20 mM; potassium chloride 50 mM; sodium azide 0.05%

sample_4: human ileal bile acid-binding protein 1.0 mM; GLYCOCHOLIC ACID, [3,4-13C], 1.5 mM; GLYCOCHENODEOXYCHOLIC ACID, [3,4-13C], 1.5 mM; potassium phosphate 20 mM; potassium chloride 50 mM; sodium azide 0.05%

sample_5: human ileal bile acid-binding protein 1.0 mM; GLYCOCHOLIC ACID, [23,24-13C], 1.5 mM; GLYCOCHENODEOXYCHOLIC ACID, [23,24-13C], 1.5 mM; potassium phosphate 20 mM; potassium chloride 50 mM; sodium azide 0.05%

sample_conditions_1: ionic strength: 70 mM; pH: 6.3; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
CBCACOCAHA	sample_1	isotropic	sample_conditions_1
HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CC-TOCSY-NNH	sample_1	isotropic	sample_conditions_1
3D HCC-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
2D CG(CB)HB	sample_1	isotropic	sample_conditions_1
2D CG(CD)HD	sample_1	isotropic	sample_conditions_1
2D CG(CDCE)HE	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D NH-NH NOESY	sample_1	isotropic	sample_conditions_1
3D MET-MET NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 15N-edited NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_3	isotropic	sample_conditions_1
2D 13C-edited NOESY	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_4	isotropic	sample_conditions_1
2D 13C-edited NOESY	sample_4	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_5	isotropic	sample_conditions_1
2D 13C-edited NOESY	sample_5	isotropic	sample_conditions_1

BMRB	17220
PDB	1O1U 1O1V 2MM3
DBJ	BAI46829
EMBL	CAA62415
GB	AAB82751 AAH22489 ABA12611 ADQ32819 AIC54371
REF	NP_001035532 NP_001124430 NP_001436 XP_001083748 XP_001083965
SP	P51161

Biological Magnetic Resonance Data Bank

BMRB Entry 19843

Title: Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate

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