BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 6790

Title: Solution Structure of Stearoyl-ACP from Spinach   PubMed: 16618110

Deposition date: 2005-08-25 Original release date: 2007-01-29

Authors: Zornetzer, Gregory; Fox, Brian; Markley, John

Citation: Zornetzer, Gregory; Fox, Brian; Markley, John. "Solution structures of spinach acyl carrier protein with decanoate and stearate"  Biochemistry 45, 5217-5227 (2006).

Assembly members:
Spinach Acyl Carrier Protein, polymer, 82 residues, Formula weight is not available
PNS, non-polymer, 358.348 Da.
STE, non-polymer, 284.477 Da.

Natural source:   Common Name: Spinach   Taxonomy ID: not available   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Spinacia oleracea

Experimental source:   Production method: recombinant technology

Entity Sequences (FASTA):
Spinach Acyl Carrier Protein: AKKETIDKVSDIVKEKLALG ADVVVTADSEFSKLGADSLD TVEIVMNLEEEFGINVDEDK AQDISTIQQAADVIEGLLEK KA

Data sets:
Data typeCount
1H chemical shifts541
13C chemical shifts296
15N chemical shifts83

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Spinach Acyl carrier protein1
2Phosphopantetheine2
3Stearate3

Entities:

Entity 1, Spinach Acyl carrier protein 82 residues - Formula weight is not available

1   ALALYSLYSGLUTHRILEASPLYSVALSER
2   ASPILEVALLYSGLULYSLEUALALEUGLY
3   ALAASPVALVALVALTHRALAASPSERGLU
4   PHESERLYSLEUGLYALAASPSERLEUASP
5   THRVALGLUILEVALMETASNLEUGLUGLU
6   GLUPHEGLYILEASNVALASPGLUASPLYS
7   ALAGLNASPILESERTHRILEGLNGLNALA
8   ALAASPVALILEGLUGLYLEULEUGLULYS
9   LYSALA

Entity 2, Phosphopantetheine - C11 H23 N2 O7 P S - 358.348 Da.

1   PNS

Entity 3, Stearate - C18 H36 O2 - 284.477 Da.

1   STE

Samples:

CN-18-ACP: Spinach Acyl Carrier Protein, [U-15N; U-13C], 2 ± 0.2 mM; Phosphopantetheine 2 mM; Stearate 2 mM; MES pH 6.1 5 ± 0.2 mM; NaCl 100 ± 1 mM

N-18-ACP-2mM: Spinach Acyl Carrier Protein, [U-15N], 2 ± 0.2 mM; Phosphopantetheine 2 mM; Stearate 2 mM; MES pH 6.1 5 ± 0.2 mM; NaCl 100 ± 1 mM

conditions_1: pH: 6.1; temperature: 287 K

Experiments:

NameSampleSample stateSample conditions
1H15N_HSQCCN-18-ACPnot availableconditions_1
1H13C_HSQCCN-18-ACPnot availableconditions_1
HNCOCN-18-ACPnot availableconditions_1
TOCSY-15N_HSQCN-18-ACP-2mMnot availableconditions_1
NOESY-15N_HSQCN-18-ACP-2mMnot availableconditions_1
HNCACBCN-18-ACPnot availableconditions_1
HNCACN-18-ACPnot availableconditions_1
CBCA(CO)NHCN-18-ACPnot availableconditions_1
HCANCN-18-ACPnot availableconditions_1
HCA(CO)NCN-18-ACPnot availableconditions_1
H(CCO)NHCN-18-ACPnot availableconditions_1
C(CO)NHCN-18-ACPnot availableconditions_1
HCCH_TOCSYCN-18-ACPnot availableconditions_1
NOESY-13C_HSQCCN-18-ACPnot availableconditions_1
f1 filtered 1H TOCSYnot availablenot availableconditions_1
f1 filtered 1H NOESYCN-18-ACPnot availableconditions_1
f1 filtered NOESY 15N HSQCCN-18-ACPnot availableconditions_1

Software:

UCSF Sparky v3.111, University of California, San Francisco - Peak picking, manual assignment

Cyana v2.0, L.A. Systems, Inc. -

NMRpipe v2.3 Rev 2004.245.17.31, Bax Group, NIH - Spectrum processing, automated NOESY peak picking, angular restraint table

XPLOR-NIH v2.0.6, Clore Group, NIH - structure calculation, docking

NMR spectrometers:

  • Bruker DMX 500 MHz
  • Bruker DMX 750 MHz
  • Bruker DMX 600 MHz
  • Varian Inova 600 MHz

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