BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 19727

Title: HIFABP_Ketorolac_complex   PubMed: 25144524

Authors: Patil, Rahul; Laguerre, Aisha; Wielens, Jerome; Headey, Stephen; Williams, Martin; Mohanty, Biswaranjan; Porter, Christopher; Scanlon, Martin

Citation: Patil, Rahul; Scanlon, Martin. "Characterization of Two Distinct Modes of Drug Binding to Human Intestinal Fatty Acid Binding Protein"  ACS Chem. Biol. ., .-. (2014).

Assembly members:
HIFABP, polymer, 131 residues, 15098.187 Da.
2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID, non-polymer, 363.237 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):
HIFABP: AFDSTWKVDRSENYDKFMEK MGVNIVKRKLAAHDNLKLTI TQEGNKFTVKESSAFRNIEV VFELGVTFNYNLADGTELRG TWSLEGNKLIGKFKRTDNGN ELNTVREIIGDELVQTYVYE GVEAKRIFKKD

Data sets:
Data typeCount
13C chemical shifts434
15N chemical shifts126
1H chemical shifts830

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2KET2

Entities:

Entity 1, entity_1 131 residues - 15098.187 Da.

1   ALAPHEASPSERTHRTRPLYSVALASPARG
2   SERGLUASNTYRASPLYSPHEMETGLULYS
3   METGLYVALASNILEVALLYSARGLYSLEU
4   ALAALAHISASPASNLEULYSLEUTHRILE
5   THRGLNGLUGLYASNLYSPHETHRVALLYS
6   GLUSERSERALAPHEARGASNILEGLUVAL
7   VALPHEGLULEUGLYVALTHRPHEASNTYR
8   ASNLEUALAASPGLYTHRGLULEUARGGLY
9   THRTRPSERLEUGLUGLYASNLYSLEUILE
10   GLYLYSPHELYSARGTHRASPASNGLYASN
11   GLULEUASNTHRVALARGGLUILEILEGLY
12   ASPGLULEUVALGLNTHRTYRVALTYRGLU
13   GLYVALGLUALALYSARGILEPHELYSLYS
14   ASP

Entity 2, KET - C12 H16 N2 O9 P - 363.237 Da.

1   KET

Samples:

sample_1: HIFABP, [U-13C; U-15N], 1 mM; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 10 mM; NaCl 50 mM; MES 20 mM; H2O 90%; D2O 10%

Sample_3: HIFABP, [U-13C; U-15N], 0.5 mM; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 5 mM; NaCl 50 mM; MES 20 mM; H2O 90%; D2O 10%

Sample_2: HIFABP, [U-13C; U-15N], 0.25 mM; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 2.5 mM; NaCl 50 mM; MES 20 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCSample_2isotropicsample_conditions_1
2D 1H-13C HSQCSample_2isotropicsample_conditions_1
3D HNCACBSample_3isotropicsample_conditions_1
3D CBCA(CO)NHSample_3isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HNCASample_3isotropicsample_conditions_1
3D HNCOSample_3isotropicsample_conditions_1
3D HNCACBSample_3isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1

Software:

TOPSPIN v3.2, Bruker Biospin - collection, data analysis, processing

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

SPARKY v3.113, Goddard - chemical shift assignment, peak picking

VNMRJ, Varian - collection

CNS v3, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

CARA v4, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking

CYANA v3, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Varian INOVA 600 MHz

Related Database Links:

BMRB 19921
PDB
GB AAA52417 AAH69466 AAH69617 AAH69625 AAH69637
REF NP_000125 XP_001149448 XP_002815138 XP_003830103 XP_004040374
SP P12104