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PDB ID: 38jm
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31311
MolProbity Validation Chart

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All files associated with the entry

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 tau peptide binding protein TBPHF6-11

Deposition date:

2026-08-30

Original release date:

2026-09-18

Authors:

McShan, A.; Simma, M.; Han, H.; Baker, D.; Sahtoe, D.; Liu, C.

Citation:

Citation: McShan, A.; Simma, M.; Baker, D.; Han, H.; Sahtoe, D.; Liu, C.. "Designed Binders Target Tau for Therapeutic Modulation " .

Assembly members:

Assembly members:
entity_1, polymer, 140 residues, 15749.876 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: MSGLTPTQREVAALLRRRVE ELAERLRREAGIRAEVAEFR VVGGDAEVLLRLDDATWARI AALLAEGTPLEDIPEIREFF DIAIPFIQEVFFEEVKALGH AELEGAQVVIRMYDGDPRDN PPLASRVLTLPPGSHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	349
15N chemical shifts	114
1H chemical shifts	114

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_1 140 residues - 15749.876 Da.

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

Samples:

sample_1: TBPHF6-11, [U-100% 13C; U-100% 15N], 590 uM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

NMRFAM-SPARKY, Lee, Markley - chemical shift assignment

Rosetta, DiMaio, Leaver-Fay, Bradley, Baker and Andre - structure calculation

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

GROMACS, Lindahl - refinement

NMR spectrometers:

Bruker AVANCE III HD 800 MHz

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

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

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

BMRB Entry 31311