BMRB Entry 19921

Click here to enlarge.

PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19921
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Title:
hIFABP-oleate complex
Deposition date:
2014-04-17
Original release date:
2015-04-20
Authors:
Patil, Rahul; Mohanty, Biswaranjan; Headey, Stephen; Porter, Christopher; Scanlon, Martin
Citation:

Citation: Patil, Rahul; Mohanty, Biswaranjan; Headey, Stephen; Porter, Christopher; Scanlon, Martin. "Structure of oleate bound human intestinal fatty acid binding protein"  .

Assembly members:

Assembly members:
hIFABP, polymer, 142 residues, 16383.575 Da.
OLEIC ACID, non-polymer, 282.461 Da.

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 469008   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-45b (+)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
hIFABP: AHHHHHHVGTQAFDSTWKVD RSENYDKFMEKMGVNIVKRK LAAHDNLKLTITQEGNKFTV KESSAFRNIEVVFELGVTFN YNLADGTELRGTWSLEGNKL IGKFKRTDNGNELNTVREII GDELVQTYVYEGVEAKRIFK KD

Data sets:
Data typeCount
13C chemical shifts454
15N chemical shifts158
1H chemical shifts938

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1hIFABP1
2OLEIC ACID2

Entities:

Entity 1, hIFABP 142 residues - 16383.575 Da.

1   ALAHISHISHISHISHISHISVALGLYTHR
2   GLNALAPHEASPSERTHRTRPLYSVALASP
3   ARGSERGLUASNTYRASPLYSPHEMETGLU
4   LYSMETGLYVALASNILEVALLYSARGLYS
5   LEUALAALAHISASPASNLEULYSLEUTHR
6   ILETHRGLNGLUGLYASNLYSPHETHRVAL
7   LYSGLUSERSERALAPHEARGASNILEGLU
8   VALVALPHEGLULEUGLYVALTHRPHEASN
9   TYRASNLEUALAASPGLYTHRGLULEUARG
10   GLYTHRTRPSERLEUGLUGLYASNLYSLEU
11   ILEGLYLYSPHELYSARGTHRASPASNGLY
12   ASNGLULEUASNTHRVALARGGLUILEILE
13   GLYASPGLULEUVALGLNTHRTYRVALTYR
14   GLUGLYVALGLUALALYSARGILEPHELYS
15   LYSASP

Entity 2, OLEIC ACID - C18 H34 O2 - 282.461 Da.

1   OLA

Samples:

sample_1: hIFABP, [U-100% 13C; U-100% 15N], 1 mM; OLEIC ACID 2.5 mM; sodium chloride 50 mM; MES 20 mM; methanol 0.5%; H2O 90%; D20 10%

sample_2: OLEIC ACID, [U-100% 13C], 0.5 mM; sodium chloride 50 mM; MES 20 mM; ethanol 0.5 mM; H2O 90%; D20 10%

sample_3: hIFABP, [U-100% 15N], 0.8 mM; OLEIC ACID, [U-100% 13C], 2 mM; sodium chloride 50 mM; MES 20 mM; methanol 0.5%; H2O 90%; D20 10%

sample_conditions_1: pH: 5.5; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_conditions_1
13C HMQC TOCSYsample_3isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HcccoNHsample_1isotropicsample_conditions_1
3D hCC(CO)NHsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, data analysis, processing

CARA, Keller and Wuthrich - chemical shift assignment, chemical shift calculation, data analysis

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 19727
PDB
GB AAA52417 AAH69466 AAH69617 AAH69625 AAH69637
REF NP_000125 XP_001149448 XP_002815138 XP_003830103 XP_004040374
SP P12104
AlphaFold P12104

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks