BMRB Entry 19826
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19826
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Title: Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor PubMed: 25282649
Deposition date: 2014-03-03 Original release date: 2014-11-17
Authors: Jaudzems, Kristaps; Zhulenkovs, Dmitry; Leonchiks, Ainars
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).
Assembly members:
sortase_A, polymer, 148 residues, 16807.176 Da.
entity_2W7, non-polymer, 344.471 Da.
Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
sortase_A: MQAKPQIPKDKSKVAGYIEI
PDADIKEPVYPGPATPEQLN
RGVSFAEENESLDDQNISIA
GHTFIDRPNYQFTNLKAAKK
GSMVYFKVGNETRKYKMTSI
RDVKPTDVEVLDEQKGKDKQ
LTLITCDDYNEKTGVWEKRK
IFVATEVK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 660 |
| 15N chemical shifts | 148 |
| 1H chemical shifts | 1035 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | sortase_A | 1 |
| 2 | inhibitor_2W7 | 2 |
Entities:
Entity 1, sortase_A 148 residues - 16807.176 Da.
Residue 126 (UNK) is a covalently modified cysteine
| 1 | MET | GLN | ALA | LYS | PRO | GLN | ILE | PRO | LYS | ASP | ||||
| 2 | LYS | SER | LYS | VAL | ALA | GLY | TYR | ILE | GLU | ILE | ||||
| 3 | PRO | ASP | ALA | ASP | ILE | LYS | GLU | PRO | VAL | TYR | ||||
| 4 | PRO | GLY | PRO | ALA | THR | PRO | GLU | GLN | LEU | ASN | ||||
| 5 | ARG | GLY | VAL | SER | PHE | ALA | GLU | GLU | ASN | GLU | ||||
| 6 | SER | LEU | ASP | ASP | GLN | ASN | ILE | SER | ILE | ALA | ||||
| 7 | GLY | HIS | THR | PHE | ILE | ASP | ARG | PRO | ASN | TYR | ||||
| 8 | GLN | PHE | THR | ASN | LEU | LYS | ALA | ALA | LYS | LYS | ||||
| 9 | GLY | SER | MET | VAL | TYR | PHE | LYS | VAL | GLY | ASN | ||||
| 10 | GLU | THR | ARG | LYS | TYR | LYS | MET | THR | SER | ILE | ||||
| 11 | ARG | ASP | VAL | LYS | PRO | THR | ASP | VAL | GLU | VAL | ||||
| 12 | LEU | ASP | GLU | GLN | LYS | GLY | LYS | ASP | LYS | GLN | ||||
| 13 | LEU | THR | LEU | ILE | THR | CYS | ASP | ASP | TYR | ASN | ||||
| 14 | GLU | LYS | THR | GLY | VAL | TRP | GLU | LYS | ARG | LYS | ||||
| 15 | ILE | PHE | VAL | ALA | THR | GLU | VAL | LYS |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D (F1)-15N,13C-filtered 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D (F1,F2)-13C,15N-filtered NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D (F1,F2)-13C,15N-filtered TOCSY | sample_1 | isotropic | sample_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 simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts