BMRB Entry 31184

Name: Solution NMR structure of S89, a dynamic engineered calcium-binding protein
Published: 2025-05-29

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31184

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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:

Solution NMR structure of S89, a dynamic engineered calcium-binding protein

Deposition date:

2024-07-03

Original release date:

2025-05-29

Authors:

Guo, A.; Kortemme, T.; Kelly, M.

Citation:

Citation: Guo, Amy; Akpinaroglu, Deniz; Stephens, Christina; Grabe, Michael; Smith, Colin; Kelly, Mark; Kortemme, Tanja. "Deep learning-guided design of dynamic proteins" Science 388, eadr7094-eadr7094 (2025).
PubMed: 40403060

Assembly members:

Assembly members:
entity_1, polymer, 90 residues, 9982.263 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3) Vector: pET-28a(+)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ASMEDLQAEARAFLSEEMIA EFKAAFDMFDADGGGDISYK AVGTVFRMLGINPSKEVLDY LKEKIDVDGSGTIDFEEFLV LMVYSMKQDA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	297
15N chemical shifts	92
1H chemical shifts	635

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 90 residues - 9982.263 Da.

1	ALA	SER	MET	GLU	ASP	LEU	GLN	ALA	GLU	ALA
2	ARG	ALA	PHE	LEU	SER	GLU	GLU	MET	ILE	ALA
3	GLU	PHE	LYS	ALA	ALA	PHE	ASP	MET	PHE	ASP
4	ALA	ASP	GLY	GLY	GLY	ASP	ILE	SER	TYR	LYS
5	ALA	VAL	GLY	THR	VAL	PHE	ARG	MET	LEU	GLY
6	ILE	ASN	PRO	SER	LYS	GLU	VAL	LEU	ASP	TYR
7	LEU	LYS	GLU	LYS	ILE	ASP	VAL	ASP	GLY	SER
8	GLY	THR	ILE	ASP	PHE	GLU	GLU	PHE	LEU	VAL
9	LEU	MET	VAL	TYR	SER	MET	LYS	GLN	ASP	ALA

Samples:

sample_1: S89, [U-99% 13C; U-99% 15N], 400 uM; potassium chloride 100 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6.7; pressure: 1 atm; temperature: 298.1 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
2D HBCBCGCDCEHE	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
2D HBCBCGCDHD	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR NIH v3.7, Schwieters, Kuszewski, Tjandra and Clore - refinement

ARTINA, Klukowski, P., Riek, R. and Guntert, P. - chemical shift assignment, peak picking, structure calculation

NMR spectrometers:

Bruker AVANCE 800 MHz
Bruker AVANCE 600 MHz

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

1	ALA	SER	MET	GLU	ASP	LEU	GLN	ALA	GLU	ALA
2	ARG	ALA	PHE	LEU	SER	GLU	GLU	MET	ILE	ALA
3	GLU	PHE	LYS	ALA	ALA	PHE	ASP	MET	PHE	ASP
4	ALA	ASP	GLY	GLY	GLY	ASP	ILE	SER	TYR	LYS
5	ALA	VAL	GLY	THR	VAL	PHE	ARG	MET	LEU	GLY
6	ILE	ASN	PRO	SER	LYS	GLU	VAL	LEU	ASP	TYR
7	LEU	LYS	GLU	LYS	ILE	ASP	VAL	ASP	GLY	SER
8	GLY	THR	ILE	ASP	PHE	GLU	GLU	PHE	LEU	VAL
9	LEU	MET	VAL	TYR	SER	MET	LYS	GLN	ASP	ALA

1	ALA	SER	MET	GLU	ASP	LEU	GLN	ALA	GLU	ALA
2	ARG	ALA	PHE	LEU	SER	GLU	GLU	MET	ILE	ALA
3	GLU	PHE	LYS	ALA	ALA	PHE	ASP	MET	PHE	ASP
4	ALA	ASP	GLY	GLY	GLY	ASP	ILE	SER	TYR	LYS
5	ALA	VAL	GLY	THR	VAL	PHE	ARG	MET	LEU	GLY
6	ILE	ASN	PRO	SER	LYS	GLU	VAL	LEU	ASP	TYR
7	LEU	LYS	GLU	LYS	ILE	ASP	VAL	ASP	GLY	SER
8	GLY	THR	ILE	ASP	PHE	GLU	GLU	PHE	LEU	VAL
9	LEU	MET	VAL	TYR	SER	MET	LYS	GLN	ASP	ALA

1	ALA	SER	MET	GLU	ASP	LEU	GLN	ALA	GLU	ALA
2	ARG	ALA	PHE	LEU	SER	GLU	GLU	MET	ILE	ALA
3	GLU	PHE	LYS	ALA	ALA	PHE	ASP	MET	PHE	ASP
4	ALA	ASP	GLY	GLY	GLY	ASP	ILE	SER	TYR	LYS
5	ALA	VAL	GLY	THR	VAL	PHE	ARG	MET	LEU	GLY
6	ILE	ASN	PRO	SER	LYS	GLU	VAL	LEU	ASP	TYR
7	LEU	LYS	GLU	LYS	ILE	ASP	VAL	ASP	GLY	SER
8	GLY	THR	ILE	ASP	PHE	GLU	GLU	PHE	LEU	VAL
9	LEU	MET	VAL	TYR	SER	MET	LYS	GLN	ASP	ALA