Click here to enlarge.

PDB ID: 9t0o
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53317
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
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

Please specify the pdb ID.

Title:

Affitin C10 bound to aromatic oligoamide foldamer q12

Deposition date:

2025-08-14

Original release date:

2026-08-13

Authors:

Mackereth, Cameron; Morozov, Vasily; Huc, Ivan

Citation:

Citation: Mackereth, Cameron; Morozov, Vasily; Huc, Ivan. "A protein-foldamer supramolecular synthon for self-assembled hybrid architectures " .

Assembly members:

Assembly members:
entity_1, polymer, 66 residues, Formula weight is not available
entity_2, non-polymer, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pMALc5e

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPVKVKFKYKGEEKEVDTSK ITHVFRHGKLVVFYYDDNGK TGHGLVPEKDAPKELLDMLA RAEREK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	287
15N chemical shifts	61
1H chemical shifts	524

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Affitin C10	1
2	foldamer	2

Entities:

Entity 1, Affitin C10 66 residues - Formula weight is not available

1

GLY

PRO

VAL

LYS

VAL

LYS

PHE

LYS

TYR

LYS

2

GLY

GLU

LYS

GLU

VAL

ASP

THR

SER

LYS

3

ILE

THR

HIS

VAL

PHE

ARG

HIS

GLY

LYS

LEU

4

VAL

PHE

TYR

ASP

ASN

GLY

LYS

5

THR

GLY

HIS

GLY

LEU

VAL

PRO

GLU

LYS

ASP

6

ALA

PRO

LYS

GLU

LEU

ASP

MET

LEU

ALA

7

ARG

ALA

GLU

ARG

GLU

LYS

Entity 2, foldamer - C158 H131 N27 O37 S3 - Formula weight is not available

1

FOL

Samples:

sample_1: Affitin C10, [U-99% 13C; U-99% 15N], 550 uM; sodium chloride 137 mM; potassium chloride 2.7 mM; sodium phosphate 10 mM; potassium phosphate 1.8 mM; DMSO, [U-100% 2H], 5 % v/v; FOL 550 uM

sample_2: Affitin C10, [U-99% 13C; U-99% 15N], 250 uM; sodium chloride 137 mM; potassium chloride 2.7 mM; sodium phosphate 10 mM; potassium phosphate 1.8 mM; DMSO, [U-100% 2H], 5 % v/v; FOL 250 uM

sample_conditions_1: ionic strength: 156 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D CBCACONH	sample_1	isotropic	sample_conditions_1
3D HACACONH	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C ct-HSQC	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCONH	sample_1	isotropic	sample_conditions_1
3D CCONH	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v4.0 - collection

NMRPipe v10.9 - processing

NMRFAM-SPARKY v1.470 - chemical shift assignment, data analysis

NMR spectrometers:

Bruker AVANCE NEO 800 MHz

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

BMRB Entry 53317