9GF9 | pdb_00009gf9

S-Protease complexed with stapled peptide-like ligand


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.76 Å
  • R-Value Free: 
    0.252 (Depositor), 0.251 (DCC) 
  • R-Value Work: 
    0.203 (Depositor), 0.199 (DCC) 
  • R-Value Observed: 
    0.205 (Depositor) 

Starting Model: experimental
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This is version 1.0 of the entry. See complete history


Literature

Guanidinium-Stapled Helical Peptides for Targeting Protein-Protein Interactions.

Perdriau, C.Luton, A.Zimmeter, K.Neuville, M.Saragaglia, C.Peluso-Iltis, C.Osz, J.Kauffmann, B.Collie, G.W.Rochel, N.Guichard, G.Pasco, M.

(2025) Angew Chem Int Ed Engl 64: e202416348-e202416348

  • DOI: https://doi.org/10.1002/anie.202416348
  • Primary Citation of Related Structures:  
    9GF9, 9GFC, 9GFE, 9GFI

  • PubMed Abstract: 

    Peptide stapling has emerged as a versatile approach in drug discovery to reinforce secondary structure elements especially α-helices and improve properties of linear bioactive peptides. Inspired by the prevalence of arginine in protein-protein and protein-DNA interfaces, we investigated guanidinium-stapling as a means to constrain helical peptides. Guanidinium stapling was readily achieved on solid support, utilizing two orthogonally protected lysine or unatural α-amino acid residues with an amino function. This method allows for easy modulation of the nature and size of the staple as well as helix propensity. Evaluating a set of guanidinium-stapled peptides for their interaction with different protein targets identified several binders with increased target affinity. X-ray structure determination of four complexes revealed that all stapled peptides adopt a helical conformation upon protein binding. Notably, the disubstituted guanidinium generally exhibits a distinct cis/trans conformation and, in one instance, retains a conserved hydrogen bond with the protein surface. By identifying, for the first time, the guanidinium moiety as an effective helical peptide stapling group, this research significantly expands the repertoire of α-helix stapling techniques for the creation of useful protein mimics.


  • Organizational Affiliation

    Univ. Bordeaux, CNRS, Bordeaux INP, CBMN, UMR5248, IECB, 2 rue Robert Escarpit, F-33600, Pessac, France.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Ribonuclease pancreatic
A, B, C, D, E
A, B, C, D, E, F
101Bos taurusMutation(s): 0 
EC: 4.6.1.18
UniProt
Find proteins for P61823 (Bos taurus)
Explore P61823 
Go to UniProtKB:  P61823
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP61823
Sequence Annotations
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  • Reference Sequence

Find similar proteins by:  Sequence   |   3D Structure  

Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Ribonuclease pancreatic
G, H, I, J, K
G, H, I, J, K, L
17Bos taurusMutation(s): 3 
EC: 4.6.1.18
UniProt
Find proteins for P61823 (Bos taurus)
Explore P61823 
Go to UniProtKB:  P61823
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP61823
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
SO4 (Subject of Investigation/LOI)
Query on SO4

Download Ideal Coordinates CCD File 
AA [auth F]
BA [auth G]
CA [auth J]
DA [auth L]
M [auth A]
AA [auth F],
BA [auth G],
CA [auth J],
DA [auth L],
M [auth A],
N [auth A],
O [auth A],
P [auth A],
Q [auth B],
R [auth B],
S [auth C],
T [auth C],
U [auth D],
V [auth D],
W [auth D],
X [auth E],
Y [auth E],
Z [auth E]
SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
Modified Residues  2 Unique
IDChains TypeFormula2D DiagramParent
HRG
Query on HRG
G, H, I, J, K
G, H, I, J, K, L
L-PEPTIDE LINKINGC7 H16 N4 O2ARG
NLE
Query on NLE
G, H, I, J, K
G, H, I, J, K, L
L-PEPTIDE LINKINGC6 H13 N O2LEU
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.76 Å
  • R-Value Free:  0.252 (Depositor), 0.251 (DCC) 
  • R-Value Work:  0.203 (Depositor), 0.199 (DCC) 
  • R-Value Observed: 0.205 (Depositor) 
Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 44.232α = 88.19
b = 44.358β = 87.8
c = 93.694γ = 67.11
Software Package:
Software NamePurpose
BUSTERrefinement
CrysalisProdata reduction
CrysalisProdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Agence Nationale de la Recherche (ANR)FranceANR-15-CE07-0010
Agence Nationale de la Recherche (ANR)FranceANR-17-CE07-0020
Agence Nationale de la Recherche (ANR)FranceANR-20-CE18-0038

Revision History  (Full details and data files)

  • Version 1.0: 2025-02-12
    Type: Initial release