Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53397

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

streptococcus pneumoniae sortase-A

Deposition date:

2025-10-17

Original release date:

2026-09-29

Authors:

Lee, Eungeong

Citation:

Citation: Lee, Eunjeong; Gordon, Blaine Hunter; Redzic, Jasmina; Saviola, Anthony; Maroney, Sean; Shaw, Steven; Cordero, Mila; Bevers, Shaun; D'Alessandro, Angelo; Hansen, Kirk; Clark, Sarah; Eisenmesser, Elan. "Structural and Functional Interrogation of Active Streptococcus pneumoniae Sortase A " Biomolecules 16, 1231-1231 (2026).
PubMed: 42793063

Assembly members:

Assembly members:
entity_1, polymer, 247 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Streptococcus pneumoniae Taxonomy ID: 1313 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptococcus pneumoniae

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Streptococcus pneumoniae Vector: pET21

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MSQKNNKKKNKRKNLLTNIL AGFLILLSLALIFNTQIRNI FIVWNTNKYQVSQVSKEKLE ENQDTEGNFDFDSVKAISSE AVKGSQWDAQKLPVIGGIAI PELEMNLPIFKGLDNVNLFY GAGTMKREQVMGEGNYSLAS HHIFGVDNANKMLFSPLDNA KNGMKIYLTDKNKVYTYEIR EVKRVTPDRVDEVDDRDGVN EITLVTCEDLAATERIIVKG DLKETKDYSQTSDEILTAFN QPYKQFY

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	3
15N chemical shifts	3

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SrtA	1

Entities:

Entity 1, SrtA 247 residues - Formula weight is not available

1

MET

SER

GLN

LYS

ASN

LYS

ASN

2

LYS

ARG

LYS

ASN

LEU

THR

ASN

ILE

LEU

3

ALA

GLY

PHE

LEU

ILE

LEU

SER

LEU

ALA

4

LEU

ILE

PHE

ASN

THR

GLN

ILE

ARG

ASN

ILE

5

PHE

ILE

VAL

TRP

ASN

THR

ASN

LYS

TYR

GLN

6

VAL

SER

GLN

VAL

SER

LYS

GLU

LYS

LEU

GLU

7

GLU

ASN

GLN

ASP

THR

GLU

GLY

ASN

PHE

ASP

8

PHE

ASP

SER

VAL

LYS

ALA

ILE

SER

GLU

9

ALA

VAL

LYS

GLY

SER

GLN

TRP

ASP

ALA

GLN

10

LYS

LEU

PRO

VAL

ILE

GLY

ILE

ALA

ILE

11

PRO

GLU

LEU

GLU

MET

ASN

LEU

PRO

ILE

PHE

12

LYS

GLY

LEU

ASP

ASN

VAL

ASN

LEU

PHE

TYR

13

GLY

ALA

GLY

THR

MET

LYS

ARG

GLU

GLN

VAL

14

MET

GLY

GLU

GLY

ASN

TYR

SER

LEU

ALA

SER

15

HIS

ILE

PHE

GLY

VAL

ASP

ASN

ALA

ASN

16

LYS

MET

LEU

PHE

SER

PRO

LEU

ASP

ASN

ALA

17

LYS

ASN

GLY

MET

LYS

ILE

TYR

LEU

THR

ASP

18

LYS

ASN

LYS

VAL

TYR

THR

TYR

GLU

ILE

ARG

19

GLU

VAL

LYS

ARG

VAL

THR

PRO

ASP

ARG

VAL

20

ASP

GLU

VAL

ASP

ARG

ASP

GLY

VAL

ASN

21

GLU

ILE

THR

LEU

VAL

THR

CYS

GLU

ASP

LEU

22

ALA

THR

GLU

ARG

ILE

VAL

LYS

GLY

23

ASP

LEU

LYS

GLU

THR

LYS

ASP

TYR

SER

GLN

24

THR

SER

ASP

GLU

ILE

LEU

THR

ALA

PHE

ASN

25

GLN

PRO

TYR

LYS

GLN

PHE

TYR

Samples:

sample_1: Streptococcus pneumoniase sortase-A, [U-13C; U-15N; U-2H], 500 ± 50 uM

sample_conditions_1: ionic strength: 0.150 M; pH: 7; pressure: 1 atm; temperature: 25 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
HNcoCACB	sample_1	isotropic	sample_conditions_1
HNcoCA	sample_1	isotropic	sample_conditions_1

Software:

CcpNMR v2.4.2 - chemical shift assignment

NMR spectrometers:

Bruker Avance 600 MHz

BMRB Entry 53397