BMRB Entry 34474

Name: Solution structure of PD-i3 peptide inhibitor of the human PD-1 extracellular domain
Published: 2021-02-04

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PDB ID: 6tvj
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34474
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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 structure of PD-i3 peptide inhibitor of the human PD-1 extracellular domain

Deposition date:

2020-01-09

Original release date:

2021-02-04

Authors:

Guardiola, S.; Varese, M.; Garcia, J.; Giralt, E.

Citation:

Citation: Guardiola, Salvador; Varese, Monica; Roig, Xavier; Sanchez-Navarro, Macarena; Garcia, Jesus; Giralt, Ernest. "Target-templated de novo design of macrocyclic d-/l-peptides: discovery of drug-like inhibitors of PD-1" Chem. Sci. 12, 5164-5170 (2021).
PubMed: 34163753

Assembly members:

Assembly members:
entity_1, polymer, 10 residues, 1345.524 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: LXXRYXDTMY

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	33
1H chemical shifts	69

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 10 residues - 1345.524 Da.

1

LEU

DGL

DAR

ARG

TYR

DPR

ASP

THR

MET

TYR

Samples:

sample_1: potassium phosphate 25 mM; sodium chloride 100 mM

sample_conditions_1: ionic strength: 125 mM; pH: 6.4; pressure: 1 atm; temperature: 278 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - processing

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

NMR spectrometers:

Bruker AVANCE 800 MHz