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 16665

Click here to enlarge.

PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16665
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry

Title: Solution NMR structure of Sterol Carrier Protein - 2 from Aedes aegypti (AeSCP-2) complex with C16 fatty acid (palmitate)   PubMed: 20356842

Deposition date: 2010-01-04 Original release date: 2010-05-05

Authors: Singarapu, Kiran Kumar; Radek, James; Tonelli, Marco; Lan, Que; Markley, John

Citation: Singarapu, Kiran; Radek, James; Tonelli, Marco; Markley, John; Lan, Que. "Differences in the Structure and Dynamics of the Apo- and Palmitate-ligated Forms of Aedes aegypti Sterol Carrier Protein 2 (AeSCP-2)."  J. Biol. Chem. 285, 17046-17053 (2010).

Assembly members:
AeSCP-2-PA, polymer, 110 residues, 12287.329 Da.
PALMITIC ACID, non-polymer, 256.424 Da.

Natural source:   Common Name: yellow fever mosquito   Taxonomy ID: 7159   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Aedes aegypti

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

Entity Sequences (FASTA):
AeSCP-2-PA: MSLKSDEVFAKIAKRLESID PANRQVEHVYKFRITQGGKV VKNWVMDLKNVKLVESDDAA EATLTMEDDIMFAIGTGALP AKEAMAQDKMEVDGQVELIF LLEPFIASLK

Data sets:
Data typeCount
13C chemical shifts376
15N chemical shifts112
1H chemical shifts818
residual dipolar couplings92

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2PALMITIC ACID2

Entities:

Entity 1, entity_1 110 residues - 12287.329 Da.

1   METSERLEULYSSERASPGLUVALPHEALA
2   LYSILEALALYSARGLEUGLUSERILEASP
3   PROALAASNARGGLNVALGLUHISVALTYR
4   LYSPHEARGILETHRGLNGLYGLYLYSVAL
5   VALLYSASNTRPVALMETASPLEULYSASN
6   VALLYSLEUVALGLUSERASPASPALAALA
7   GLUALATHRLEUTHRMETGLUASPASPILE
8   METPHEALAILEGLYTHRGLYALALEUPRO
9   ALALYSGLUALAMETALAGLNASPLYSMET
10   GLUVALASPGLYGLNVALGLULEUILEPHE
11   LEULEUGLUPROPHEILEALASERLEULYS

Entity 2, PALMITIC ACID - C16 H32 O2 - 256.424 Da.

1   PLM

Samples:

sample_1: AeSCP-2-PA, [U-100% 13C; U-100% 15N], 2 mM; AeSCP-2-PA, [U-100% 15N], 1 mM

sample_2: AeSCP-2-PA, [U-100% 15N], 2 mM

sample_3: AeSCP-2-PA, [U-100% 15N], 2 mM

sample_conditions_1: ionic strength: 10 M; pH: 7.8; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
15N,13C filtered 1H-13C NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-15N TROSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_3isotropicsample_conditions_1
2D 1H-15N TROSYsample_3isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

Molmol, Koradi, Billeter and Wuthrich - data analysis

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

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

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

PSVS, Bhattacharya and Montelione - data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

VNMRJ, Varian - collection

XEASY, Bartels et al. - data analysis

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Varian INOVA 900 MHz

Related Database Links:

BMRB 16662
PDB
GB AAN16385 AAN16392 AAO34708 AAO43438 AAQ08007

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