BMRB Entry 31218

Name: Staphylococcus aureus MoaA C-terminal tail peptide in complex with G340A-MoaA
Published: 2025-11-19

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PDB ID: 9efo
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31218
MolProbity Validation Chart

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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:

Staphylococcus aureus MoaA C-terminal tail peptide in complex with G340A-MoaA

Deposition date:

2024-11-20

Original release date:

2025-11-19

Authors:

Pang, H.; Wu, Q.; Li, D.; Zhou, P.; Yokoyama, K.

Citation:

Citation: Pang, H.; Li, D.; Wu, Q.; Zhang, P.; Yang, W.; Silakov, A.; Zhou, P.; Yokoyama, K.. "MMechanism of controlled radical initiation in radical SAM GTP 3',8-cyclase" Proc. Natl. Acad. Sci. U. S. A. 122, e2502098122-e2502098122 (2025).
PubMed: 41183211

Assembly members:

Assembly members:
entity_1, polymer, 11 residues, 1296.563 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: RKKINMNYIGG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	45

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 11 residues - 1296.563 Da.

1

ARG

LYS

ILE

ASN

MET

ASN

TYR

ILE

GLY

2

GLY

Samples:

sample_1: MoaA C-terminal tail peptide 1 mM; C340A-MoaA 0.1 mM; GTP 0.1 mM; SAM 0.1 mM; sodium phosphate 50 mM; sodium chloride 150 mM; dithiothreitol 1 mM

sample_2: MoaA C-terminal tail peptide, [M6,N7,I9-13C,15N labeled], 1 mM; C340A-MoaA 0.1 mM; GTP 0.1 mM; SAM 0.1 mM; sodium phosphate 50 mM; sodium chloride 150 mM; dithiothreitol 1 mM

sample_3: MoaA C-terminal tail peptide, [U-13C,15N labeled], 0.3 mM; sodium phosphate 50 mM; sodium chloride 150 mM; dithiothreitol 5 mM

sample_4: MoaA C-terminal tail peptide, [U-13C,15N labeled], 0.3 mM; sodium phosphate 50 mM; sodium chloride 150 mM; dithiothreitol 5 mM

sample_conditions_1: ionic strength: 150 mM; pH: 7.6 pD; pressure: 765 mmHg; temperature: 298 K

sample_conditions_2: ionic strength: 150 mM; pH: 4; pressure: 765 mmHg; temperature: 298 K

sample_conditions_3: ionic strength: 150 mM; pH: 7.6 pD; pressure: 765 mmHg; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
3D HNCA	sample_3	isotropic	sample_conditions_2
3D HNCO	sample_3	isotropic	sample_conditions_2
3D HN(CA)CO	sample_3	isotropic	sample_conditions_2
3D HN(CO)CA	sample_3	isotropic	sample_conditions_2
3D HNCACB	sample_3	isotropic	sample_conditions_2
3D HN(COCA)CB	sample_3	isotropic	sample_conditions_2
3D HA(CACO)NH	sample_3	isotropic	sample_conditions_2
3D HA(CA)NH	sample_3	isotropic	sample_conditions_2
4D HCCCONH	sample_3	isotropic	sample_conditions_2
2D 1H-13C HSQC	sample_4	isotropic	sample_conditions_3

Software:

CYANA v3.98.16, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SCRUB, Brian E. Coggins, Jonathan W. Werner-Allen, Anthony Yan, Pei Zhou - processing

NMRFAM-SPARKY, W. Lee, M. Tonelli, J. L. Markley - processing

NMR spectrometers:

Bruker Advance III NMR spectrometer 700 MHz