BMRB Entry 50556

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50556

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Title:
A121I-FakB1 bound to palmitic acid
Deposition date:
2020-11-10
Original release date:
2022-02-17
Authors:
Royappa, Grace; White, Stephen
Citation:

Citation: Gullett, Jessica; Cuypers, Maxime; Grace, Christy; Pant, Shashank; Subramanian, Chitra; Tajkhorshid, Emad; Rock, Charles; White, Stephen. "Identification of Structural transitions in bacterial fatty acid binding proteins that permit ligand entry and exit at membranes"  J. Biol. Chem. 298, 101676-101676 (2022).
PubMed: 35122790

Assembly members:

Assembly members:
entity_1, polymer, 308 residues, Formula weight is not available
entity_PLM, non-polymer, 256.424 Da.

Natural source:

Natural source:   Common Name: Staphylococcus aureus   Taxonomy ID: 1280   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Staphylococcus aureus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pCS119

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGSSHHHHHHSSGLVPRGSH MKIAVMTDSTSYLSQDLIDK YNIQIAPLSVTFDDGKNFTE SNEIAIEEFYNKMASSQTIP TTSQPAIGEWITKYEMLRDQ GYTDIIVICLSSGISGSYQS SYQAGEMVEGVNVHAFDSKL IAMIEGCYVLRAIEMVEEGY EPQQIIDDLTNMREHTGAYL IVDDLKNLQKSGRITGAQAW VGTLLKMKPVLKFEDGKIIP EEKVRTKKRAIQTLEKKVLD IVKDFEEVTLFVINGDHFED GQALYKKLQDDCPSAYQVAY SEFGPVVAAHLGSGGLGLGY VGRKIRLT

Data sets:
Data typeCount
13C chemical shifts726
15N chemical shifts281
1H chemical shifts301

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1A121I-FAKB11
2Palmitic Acid2

Entities:

Entity 1, A121I-FAKB1 308 residues - Formula weight is not available

1   METGLYSERSERHISHISHISHISHISHIS
2   SERSERGLYLEUVALPROARGGLYSERHIS
3   METLYSILEALAVALMETTHRASPSERTHR
4   SERTYRLEUSERGLNASPLEUILEASPLYS
5   TYRASNILEGLNILEALAPROLEUSERVAL
6   THRPHEASPASPGLYLYSASNPHETHRGLU
7   SERASNGLUILEALAILEGLUGLUPHETYR
8   ASNLYSMETALASERSERGLNTHRILEPRO
9   THRTHRSERGLNPROALAILEGLYGLUTRP
10   ILETHRLYSTYRGLUMETLEUARGASPGLN
11   GLYTYRTHRASPILEILEVALILECYSLEU
12   SERSERGLYILESERGLYSERTYRGLNSER
13   SERTYRGLNALAGLYGLUMETVALGLUGLY
14   VALASNVALHISALAPHEASPSERLYSLEU
15   ILEALAMETILEGLUGLYCYSTYRVALLEU
16   ARGALAILEGLUMETVALGLUGLUGLYTYR
17   GLUPROGLNGLNILEILEASPASPLEUTHR
18   ASNMETARGGLUHISTHRGLYALATYRLEU
19   ILEVALASPASPLEULYSASNLEUGLNLYS
20   SERGLYARGILETHRGLYALAGLNALATRP
21   VALGLYTHRLEULEULYSMETLYSPROVAL
22   LEULYSPHEGLUASPGLYLYSILEILEPRO
23   GLUGLULYSVALARGTHRLYSLYSARGALA
24   ILEGLNTHRLEUGLULYSLYSVALLEUASP
25   ILEVALLYSASPPHEGLUGLUVALTHRLEU
26   PHEVALILEASNGLYASPHISPHEGLUASP
27   GLYGLNALALEUTYRLYSLYSLEUGLNASP
28   ASPCYSPROSERALATYRGLNVALALATYR
29   SERGLUPHEGLYPROVALVALALAALAHIS
30   LEUGLYSERGLYGLYLEUGLYLEUGLYTYR
31   VALGLYARGLYSILEARGLEUTHR

Entity 2, Palmitic Acid - C16 H32 O2 - 256.424 Da.

1   PLM

Samples:

sample_1: A121I-FAKB1 bound to palmitic acid, [U-100% 13C; U-100% 15N; U-80% 2H], 1 mM; NaCl 200 mM

sample_conditions_1: ionic strength: 200 mM; pH: 7.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 15N-separated NOESYsample_1isotropicsample_conditions_1
T1/R1 relaxationsample_1isotropicsample_conditions_1
T2/R2 relaxationsample_1isotropicsample_conditions_1
1H-15N heteronoesample_1isotropicsample_conditions_1

Software:

CARA - chemical shift assignment, peak picking

TOPSPIN - collection, processing

NMR spectrometers:

  • Bruker AVANCE NEO 850 MHz
  • Bruker AVANCE NEO 700 MHz

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