› 6bf5

Solution NMR

Solution structure of de novo macrocycle design7.3a

Released:
DOI: 10.2210/pdb6bf5/pdb
PDB entry 6bf5 coloured by chain, ensemble of 20 models, front view.
PDB entry 6bf5 coloured by chain, ensemble of 20 models, side view.
PDB entry 6bf5 coloured by chain, ensemble of 20 models, top view.
Source organism: Homo sapiens
Primary publication:
Comprehensive computational design of ordered peptide macrocycles.
Hosseinzadeh P, Bhardwaj G, Mulligan VK, Shortridge MD, Craven TW, Pardo-Avila F, Rettie SA, Kim DE, Silva DA, Ibrahim YM, Webb IK, Cort JR, Adkins JN, Varani G, Baker D
Science 358 1461-1466 (2017)
PMID: 29242347

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-166470 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
QDP(DPR)K(DTH)(DAS) Chain: A
Molecule details ›
Chain: A
Length: 7 amino acids
Theoretical weight: 801 Da
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

No bound ligands
3 modified residues:
Ligand DPR 1 x DPR
Ligand DTH 1 x DTH
Ligand DAS 1 x DAS

Experiments and Validation Details

Entry percentile scores
Chemical shift assignment: 44%
Refinement method: molecular dynamics
Expression system: Not provided

Quick links

Citations

15 review citations

Macromolecular modeling and design in Rosetta: recent methods and frameworks.
Leman et al. (2020)
14 more

1 mention without citation

Comprehensive computational design of ordered peptide macrocycles.
Hosseinzadeh et al. (2017)