BMRB Entry 36334

Name: Solution NMR structure of NF3; de novo designed protein with a novel fold
Published: 2021-03-29

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PDB ID: 7bqe
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36334
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 NF3; de novo designed protein with a novel fold

Deposition date:

2020-03-24

Original release date:

2021-03-29

Authors:

Kobayashi, N.; Sugiki, T.; Fujiwara, T.; Minami, S.; Koga, R.; Chikenji, G.; Koga, N.

Citation:

Citation: Minami, S.; Kobayashi, N.; Sugiki, T.; Nagashima, T.; Fujiwara, T.; Koga, R.; Chikenji, G.; Koga, N.. "Exploration of novel alpha-beta protein folds through de novo design" Nat. Struct. Mol. Biol. 30, 1132-1140 (2023).
PubMed: 37400653

Assembly members:

Assembly members:
entity_1, polymer, 110 residues, 12997.888 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSDEEIRKKLEELAKRKGKD LQLRRYNDPNEVEKSIREAL KKGRTLIIIINGVFVVVSTD EDLIREIKRLIKESNPNKKT LDVTTEEDLEEVLRRIKKGS WSLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	468
15N chemical shifts	107
1H chemical shifts	775

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 110 residues - 12997.888 Da.

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

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	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
3D BEST-HNCO	sample_1	isotropic	sample_conditions_1
3D BEST-HNCACB	sample_1	isotropic	sample_conditions_1
3D BEST-HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY aliphatic	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	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
2D 1H-15N HSQC IPAP	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC IPAP	sample_2	anisotropic	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 36334

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

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

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

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