BMRB Entry 34802

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34802
MolProbity Validation Chart

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Title:
Solution structure of thanatin analogue 7 in complex with LptAm(Ab)1.0
Deposition date:
2023-04-04
Original release date:
2023-06-06
Authors:
Oi, K.; Moehle, K.; Zerbe, O.
Citation:

Citation: Oi, K.; Moehle, K.; Schuster, M.; Zerbe, O.. "Early Molecular Insights into Thanatin Analogues Binding to A. baumannii LptA"  Molecules 28, 4335-4335 (2023).
PubMed: 37298811

Assembly members:

Assembly members:
entity_1, polymer, 133 residues, 14265.767 Da.
entity_2, polymer, 16 residues, 2007.387 Da.

Natural source:

Natural source:   Common Name: Escherichia coli K-12   Taxonomy ID: 83333   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GLPSDRNQQISLVADRATYN EKTGLTTYTGNVVIEQGTMK LQADSIVATLNSKREIQTIT AKGRPSKFQQQISADKGIAR GEGQTIVYNADTGIITLSGG AYLYQDGSSIRGNTLKYSMN KGDVEAQGSSSNR
entity_2: XXITYXNRXTXKCXRY

Data sets:
Data typeCount
13C chemical shifts527
15N chemical shifts129
1H chemical shifts942

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 133 residues - 14265.767 Da.

1   GLYLEUPROSERASPARGASNGLNGLNILE
2   SERLEUVALALAASPARGALATHRTYRASN
3   GLULYSTHRGLYLEUTHRTHRTYRTHRGLY
4   ASNVALVALILEGLUGLNGLYTHRMETLYS
5   LEUGLNALAASPSERILEVALALATHRLEU
6   ASNSERLYSARGGLUILEGLNTHRILETHR
7   ALALYSGLYARGPROSERLYSPHEGLNGLN
8   GLNILESERALAASPLYSGLYILEALAARG
9   GLYGLUGLYGLNTHRILEVALTYRASNALA
10   ASPTHRGLYILEILETHRLEUSERGLYGLY
11   ALATYRLEUTYRGLNASPGLYSERSERILE
12   ARGGLYASNTHRLEULYSTYRSERMETASN
13   LYSGLYASPVALGLUALAGLNGLYSERSER
14   SERASNARG

Entity 2, unit_2 16 residues - 2007.387 Da.

1   EU0HYPILETHRTYRLE1ASNARGDABTHR
2   4FOLYSCYSDABARGTYR

Samples:

sample_1: A. baumannii lipopolysaccharide transport protein A (LptA) (33-164), [U-13C; U-15N], 300 uM; Thanatin analogue 7, none, 500 uM; sodium phosphate, none, 50 mM; sodium chloride, none, 150 mM

sample_conditions_1: ionic strength: 150 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
3D HNCACBsample_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
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1

Software:

CYANA v3.98, Guntert, Mumenthaler and Wuthrich - structure calculation

MOE v2020.09, Chemical Computing Group ULC, 1010 Sherbooke St West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2022 - refinement

CARA, Keller and Wuthrich - chemical shift assignment

CcpNmr Analysis v2.5, CCPN - peak picking

NMR spectrometers:

  • Bruker AVANCE NEO 700 MHz
  • Bruker AVANCE NEO 600 MHz

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