BMRB Entry 19826

Title:
Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor
Deposition date:
2014-03-03
Original release date:
2014-11-17
Authors:
Jaudzems, Kristaps; Zhulenkovs, Dmitry; Leonchiks, Ainars
Citation:

Citation: Jaudzems, Kristaps; Zhulenkovs, Dmitry; Leonchiks, Ainars. "Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor"  Bioorg. Med. Chem. ., .-. (2014).
PubMed: 25282649

Assembly members:

Assembly members:
sortase_A, polymer, 148 residues, 16807.176 Da.
entity_2W7, non-polymer, 344.471 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: pET23a

Data sets:
Data typeCount
13C chemical shifts660
15N chemical shifts148
1H chemical shifts1035

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1sortase_A1
2inhibitor_2W72

Entities:

Entity 1, sortase_A 148 residues - 16807.176 Da.

Residue 126 (UNK) is a covalently modified cysteine

1   METGLNALALYSPROGLNILEPROLYSASP
2   LYSSERLYSVALALAGLYTYRILEGLUILE
3   PROASPALAASPILELYSGLUPROVALTYR
4   PROGLYPROALATHRPROGLUGLNLEUASN
5   ARGGLYVALSERPHEALAGLUGLUASNGLU
6   SERLEUASPASPGLNASNILESERILEALA
7   GLYHISTHRPHEILEASPARGPROASNTYR
8   GLNPHETHRASNLEULYSALAALALYSLYS
9   GLYSERMETVALTYRPHELYSVALGLYASN
10   GLUTHRARGLYSTYRLYSMETTHRSERILE
11   ARGASPVALLYSPROTHRASPVALGLUVAL
12   LEUASPGLUGLNLYSGLYLYSASPLYSGLN
13   LEUTHRLEUILETHRCYSASPASPTYRASN
14   GLULYSTHRGLYVALTRPGLULYSARGLYS
15   ILEPHEVALALATHRGLUVALLYS

Entity 2, inhibitor_2W7 - C19 H24 N2 O2 S - 344.471 Da.

1   2W7

Samples:

sample_1: sortase A, [U-100% 13C; U-100% 15N], 1.6 ± 0.2 mM; N-(adamantan-1-yl)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-acetamide 2.4 ± 0.2 mM; D2O, [U-100% 2H], 5.0 ± 0.5 %; DMSO, [U-100% 2H], 2.4 ± 0.2 %; sodium acetate, [U-100% 2H], 20 ± 2 mM; sodium chloride 50 ± 5 mM; calcium chloride 10 ± 2 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 6.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_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 (F1)-15N,13C-filtered 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
2D (F1,F2)-13C,15N-filtered NOESYsample_1isotropicsample_conditions_1
2D (F1,F2)-13C,15N-filtered TOCSYsample_1isotropicsample_conditions_1

Software:

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - data analysis, structure solution

TOPSPIN v3.2, Bruker Biospin - processing

VNMRJ v2.1b, Varian - collection

CARA v1.9.0, R. Keller - chemical shift assignment

UNIO v2.0.2, T. Herrmann, F. Fiorito, J. Volk - data analysis, peak picking, structure solution

NMR spectrometers:

  • Varian INOVA 600 MHz

Related Database Links:

BMRB 16270 19624
PDB
DBJ BAB43619 BAB58690 BAB96313 BAF68698 BAF79395
EMBL CAG41587 CAG44229 CAI82090 CAQ50958 CBI50513
GB AAD48437 AAW37316 ABD22861 ABD31836 ABQ50328
REF WP_000759357 WP_000759358 WP_000759359 WP_000759360 WP_000759361

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