BMRB Entry 34379

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PDB ID: 6r1v
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34379
MolProbity Validation Chart

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Title:
Solution structure of sortase A from S. aureus in complex with 2-(aminomethyl)-3-hydroxy-4H-pyran-4-one based prodrug
Deposition date:
2019-03-15
Original release date:
2020-01-17
Authors:
Jaudzems, K.; Leonchiks, A.
Citation:

Citation: Jaudzems, Kristaps; Kurbatska, Viktorija; Je Kabsons, Atis; Bobrovs, Raitis; Rudevica, Zhanna; Leonchiks, Ainars. "Targeting Bacterial Sortase A with Covalent Inhibitors: 27 New Starting Points for Structure-Based Hit-to-Lead Optimization"  ACS Infect. Dis. 6, 186-194 (2020).
PubMed: 31724850

Assembly members:

Assembly members:
entity_1, polymer, 148 residues, 16825.062 Da.
entity_JPT, non-polymer, 240.276 Da.

Natural source:

Natural source:   Common Name: Staphylococcus aureus subsp. aureus NCTC 8325   Taxonomy ID: 93061   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Staphylococcus aureus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MQAKPQIPKDKSKVAGYIEI PDADIKEPVYPGPATPEQLN RGVSFAEENESLDDQNISIA GHTFIDRPNYQFTNLKAAKK GSMVYFKVGNETRKYKMTSI RDVKPTDVEVLDEQKGKDKQ LTLITCDDYNEKTGVWEKRK IFVATEVK

Data sets:
Data typeCount
13C chemical shifts663
15N chemical shifts149
1H chemical shifts1055

Additional metadata:

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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 148 residues - 16825.062 Da.

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, entity_2 - C11 H10 O4 S - 240.276 Da.

1   JPT

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