BMRB Entry 53125

Name: Backbone 1H, 13C, and 15N Chemical Shift Assignments for Microbial binding module X409
Published: 2025-10-17

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53125

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Backbone 1H, 13C, and 15N Chemical Shift Assignments for Microbial binding module X409

Deposition date:

2025-05-06

Original release date:

2025-10-17

Authors:

Oliveira Soares, Catia; Dias, Jorge; Marcelo, Filipa

Citation:

Citation: Jaroentomeechai, Thapakorn; Veloz, Billy; Oliveira Soares, Catia; Goerdeler, Felix; Grosso, Ana Sofia; Bull, Christian; Miller, Rebecca; Furukawa, Sanae; Gines-Alcober, Irene; Taleb, Victor; Merino, Pedro; Ghirardello, Mattia; Companon, Ismael; Coelho, Helena; Dias, Jorge; Vincentelli, Renaud; Henrissat, Bernard; Joshi, Hiren; Clausen, Henrik; Corzana, Francisco; Marcelo, Filipa; Hurtado-Guerrero, Ramon; Narimatsu, Yoshiki. "Microbial binding module employs sophisticated clustered saccharide patches to selectively adhere to mucins" Nat. Commun. 16, 9058-9058 (2025).
PubMed: 41083434

Assembly members:

Assembly members:
entity_1, polymer, 104 residues, Formula weight is not available

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pMALC2x

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGGGALPAKENEGCIVSVNS GKRYCLPVGQRSGYSLPDWI VGQEVYVDSGAKAKVLLSDW DNLSYNRIGEFVGNVNPADM KKVKAWNGQYLDFSKPRSMR VVYK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	268
15N chemical shifts	96
1H chemical shifts	96

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	X409	1

Entities:

Entity 1, X409 104 residues - Formula weight is not available

1

GLY

ALA

LEU

PRO

ALA

LYS

GLU

2

ASN

GLU

GLY

CYS

ILE

VAL

SER

VAL

ASN

SER

3

GLY

LYS

ARG

TYR

CYS

LEU

PRO

VAL

GLY

GLN

4

ARG

SER

GLY

TYR

SER

LEU

PRO

ASP

TRP

ILE

5

VAL

GLY

GLN

GLU

VAL

TYR

VAL

ASP

SER

GLY

6

ALA

LYS

ALA

LYS

VAL

LEU

SER

ASP

TRP

7

ASP

ASN

LEU

SER

TYR

ASN

ARG

ILE

GLY

GLU

8

PHE

VAL

GLY

ASN

VAL

ASN

PRO

ALA

ASP

MET

9

LYS

VAL

LYS

ALA

TRP

ASN

GLY

GLN

TYR

10

LEU

ASP

PHE

SER

LYS

PRO

ARG

SER

MET

ARG

11

VAL

TYR

LYS

Samples:

sample_1: X409, [U-99% 13C; U-99% 15N], 290 uM; D2O 10%; sodium phosphate 10 mM; sodium chloride 105 mM; sodium azide 0.01%; TSP 0.05 mM

sample_conditions_1: pH: 7.4; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	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 HNCACB	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.5 - collection, processing

CARA v1.9.1.7 - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 600 MHz

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