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Biological Magnetic Resonance Data Bank


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BMRB Entry 17577

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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/BMR17577
MolProbity Validation Chart

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Title: Siderocalin Q83 reveals a dual ligand binding mode   PubMed: 21951132

Deposition date: 2011-04-07 Original release date: 2011-10-12

Authors: Coudevylle, Nicolas; Hoetzinger, Matthias; Geist, Leonhard; Kontaxis, Georg; Bister, Klaus; Konrat, Robert

Citation: Coudevylle, Nicolas; Hoetzinger, Matthias; Geist, Leonhard; Kontaxis, Georg; Hartl, Markus; Bister, Klaus; Konrat, Robert. "Lipocalin Q83 reveals a dual ligand binding mode with potential implications for the functions of siderocalins."  Biochemistry 50, 9192-9199 (2011).

Assembly members:
Q83, polymer, 157 residues, 18104.854 Da.
EB4, non-polymer, 669.554 Da.
GA, non-polymer, 69.723 Da.
ACD, non-polymer, 304.472 Da.

Natural source:   Common Name: common quail   Taxonomy ID: 9091   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Coturnix coturnix

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

Entity Sequences (FASTA):
Q83: MTVPDRSEIAGKWYVVALAS NTEFFLREKDKMKMAMARIS FLGEDELKVSYAVPKPNGCR KWETTFKKTSDDGEVYYSEE AKKKVEVLDTDYKSYAVIYA TRVKDGRTLHMMRLYSRSPE VSPAATAIFRKLAGERNYTD EMVAMLPRQEECTVDEV

Data sets:
Data typeCount
13C chemical shifts613
15N chemical shifts151
1H chemical shifts718

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Siderocalin_Q831
2EB42
3Gallium (III) ion3
4ARACHIDONIC ACID4

Entities:

Entity 1, Siderocalin_Q83 157 residues - 18104.854 Da.

1   METTHRVALPROASPARGSERGLUILEALA
2   GLYLYSTRPTYRVALVALALALEUALASER
3   ASNTHRGLUPHEPHELEUARGGLULYSASP
4   LYSMETLYSMETALAMETALAARGILESER
5   PHELEUGLYGLUASPGLULEULYSVALSER
6   TYRALAVALPROLYSPROASNGLYCYSARG
7   LYSTRPGLUTHRTHRPHELYSLYSTHRSER
8   ASPASPGLYGLUVALTYRTYRSERGLUGLU
9   ALALYSLYSLYSVALGLUVALLEUASPTHR
10   ASPTYRLYSSERTYRALAVALILETYRALA
11   THRARGVALLYSASPGLYARGTHRLEUHIS
12   METMETARGLEUTYRSERARGSERPROGLU
13   VALSERPROALAALATHRALAILEPHEARG
14   LYSLEUALAGLYGLUARGASNTYRTHRASP
15   GLUMETVALALAMETLEUPROARGGLNGLU
16   GLUCYSTHRVALASPGLUVAL

Entity 2, EB4 - C30 H27 N3 O15 - 669.554 Da.

1   EB4

Entity 3, Gallium (III) ion - Ga - 69.723 Da.

1   GA

Entity 4, ARACHIDONIC ACID - C20 H32 O2 - 304.472 Da.

1   ACD

Samples:

sample_1: Q83, [U-100% 13C; U-100% 15N], 1 mM; EB4 1 mM; Gallium(III) 1 mM; ARACHIDONIC ACID 1 mM; NaCl 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1anisotropicsample_conditions_1

Software:

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

NMR spectrometers:

  • Varian INOVA 800 MHz

Related Database Links:

BMRB 16682 4664
PDB
GB AAF35894 AAK31634
SP Q9I9P7

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts