BMRB Entry 30890

Name: Solution NMR structure of de novo designed protein 0515
Published: 2021-12-06

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PDB ID: 7m5t
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30890
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:

Solution NMR structure of de novo designed protein 0515

Deposition date:

2021-03-24

Original release date:

2021-12-06

Authors:

Ramelot, T.; Hao, J.; Baker, D.; Montelione, G.

Citation:

Citation: Anishchenko, Ivan; Pellock, Samuel; Chidyausiku, Tamuka; Ramelot, Theresa; Ovchinnikov, Sergey; Hao, Jingzhou; Bafna, Khushboo; Norn, Christoffer; Kang, Alex; Bera, Asim; DiMaio, Frank; Carter, Lauren; Chow, Cameron; Montelione, Gaetano; Baker, David. "De novo protein design by deep network hallucination" Nature 600, 547-552 (2021).
PubMed: 34853475

Assembly members:

Assembly members:
entity_1, polymer, 100 residues, 11474.791 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: pET28b(+)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MDFTERLDRLVKYAKEIAKW YKESGDPDFANSVDNVLGHL ENIRKAFKHGDPARAMDHVS NVVGSLDSIQTSFKQTGNPE IATRWQELTQEVRELYAYLG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	419
15N chemical shifts	102
1H chemical shifts	677

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_1 100 residues - 11474.791 Da.

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

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB-B	sample_1	isotropic	sample_conditions_1
3D HN(CO)CACB-B	sample_1	isotropic	sample_conditions_1
3D HNCO-B	sample_1	isotropic	sample_conditions_1
3D HNCA-B	sample_1	isotropic	sample_conditions_1
3D HBHA	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D TOCSY-NHSQC	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY aliph	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY arom	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC ct	sample_2	isotropic	sample_conditions_1

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

BMRB Entry 30890

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

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

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

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