6WGL

Dupilumab fab with Crystal Kappa design complexed with human IL-4 receptor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.82 Å
  • R-Value Free: 0.304 
  • R-Value Work: 0.245 
  • R-Value Observed: 0.248 

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Ligand Structure Quality Assessment 


This is version 2.1 of the entry. See complete history


Literature

Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing.

Lieu, R.Antonysamy, S.Druzina, Z.Ho, C.Kang, N.R.Pustilnik, A.Wang, J.Atwell, S.

(2020) PLoS One 15: e0232311-e0232311

  • DOI: https://doi.org/10.1371/journal.pone.0232311
  • Primary Citation of Related Structures:  
    6WG8, 6WGB, 6WGJ, 6WGK, 6WGL, 6WIO, 6WIR

  • PubMed Abstract: 

    Antibody therapeutics are one of the most important classes of drugs. Antibody structures have become an integral part of predicting the behavior of potential therapeutics, either directly or as the basis of modeling. Structures of Fab:antigen complexes have even greater value. While the crystallization and structure determination of Fabs is easy relative to many other protein classes, especially membrane proteins, broad screening and optimization of crystalline hits is still necessary. Through a comprehensive review of rabbit Fab crystal contacts and their incompatibility with human Fabs, we identified a small secondary structural element from the rabbit light chain constant domain potentially responsible for hindering the crystallization of human Fabs. Upon replacing the human kappa constant domain FG loop (HQGLSSP) with the two residue shorter rabbit loop (QGTTS), we dramatically improved the crystallization of human Fabs and Fab:antigen complexes. Our design, which we call "Crystal Kappa", enables rapid crystallization of human fabs and fab complexes in a broad range of conditions, with less material in smaller screens or from dilute solutions.


  • Organizational Affiliation

    Biotechnology Discovery Research, Applied Molecular Evolution, Eli Lilly and Company, San Diego, CA, United States of America.


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Dupilumab Fab heavy chain234Homo sapiensMutation(s): 0 
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  • Reference Sequence
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Dupilumab Fab light chain217Homo sapiensMutation(s): 0 
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  • Reference Sequence
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
Interleukin-4 receptor subunit alpha218Homo sapiensMutation(s): 0 
Gene Names: IL4RIL4RA582J2.1
UniProt & NIH Common Fund Data Resources
Find proteins for P24394 (Homo sapiens)
Explore P24394 
Go to UniProtKB:  P24394
PHAROS:  P24394
GTEx:  ENSG00000077238 
Entity Groups  
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UniProt GroupP24394
Sequence Annotations
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  • Reference Sequence
Oligosaccharides

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Entity ID: 4
MoleculeChains Length2D Diagram Glycosylation3D Interactions
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
D, E
2N-Glycosylation
Glycosylation Resources
GlyTouCan:  G42666HT
GlyCosmos:  G42666HT
GlyGen:  G42666HT
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NAG (Subject of Investigation/LOI)
Query on NAG

Download Ideal Coordinates CCD File 
F [auth C]2-acetamido-2-deoxy-beta-D-glucopyranose
C8 H15 N O6
OVRNDRQMDRJTHS-FMDGEEDCSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.82 Å
  • R-Value Free: 0.304 
  • R-Value Work: 0.245 
  • R-Value Observed: 0.248 
  • Space Group: P 43 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 73.49α = 90
b = 73.49β = 90
c = 412.441γ = 90
Software Package:
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2020-09-16
    Type: Initial release
  • Version 2.0: 2020-09-23
    Changes: Atomic model, Data collection, Database references, Derived calculations
  • Version 2.1: 2023-10-18
    Changes: Data collection, Database references, Refinement description