1KN4

CATALYTIC ANTIBODY D2.3 COMPLEX


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.246 
  • R-Value Work: 0.213 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

Remarkable remote chiral recognition in a reaction mediated by a catalytic antibody.

D'Souza, L.J.Gigant, B.Knossow, M.Green, B.S.

(2002) J Am Chem Soc 124: 2114-2115

  • DOI: https://doi.org/10.1021/ja0170504
  • Primary Citation of Related Structures:  
    1KN2, 1KN4

  • PubMed Abstract: 

    The crystal structures of catalytic antibody D2.3 Fab with the two enantiomers, 7D and 7L, which represent transition state analogues for the hydrolysis of the corresponding esters, 6D and 6L, were determined to better understand remarkable reactivity differences: the L-ester displayed significantly tighter binding (K(M)) and increased catalytic activity (k(cat)) with D2.3, even though the chiral center is 7 bonds distant from the reaction center. Surprisingly, the electron densities of the liganded phosphonates, 7D and 7L, within the D2.3 binding/reaction site were essentially identical, highlighting the subtle influences of protein interactions on chemical behavior.


  • Organizational Affiliation

    Department of Pharmaceutical Chemistry, The Hebrew University, School of Pharmacy, P.O. Box 12065, Jerusalem 91120, Israel.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
IG ANTIBODY D2.3 (LIGHT CHAIN)A [auth L]219Mus musculusMutation(s): 0 
UniProt
Find proteins for Q58EU8 (Mus musculus)
Explore Q58EU8 
Go to UniProtKB:  Q58EU8
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ58EU8
Sequence Annotations
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  • Reference Sequence
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
IG ANTIBODY D2.3 (HEAVY CHAIN)B [auth H]222Mus musculusMutation(s): 0 
UniProt
Find proteins for P01863 (Mus musculus)
Explore P01863 
Go to UniProtKB:  P01863
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP01863
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.246 
  • R-Value Work: 0.213 
  • Space Group: P 31 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 78.251α = 90
b = 78.251β = 90
c = 158.805γ = 120
Software Package:
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
X-PLORrefinement

Structure Validation

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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2002-03-13
    Type: Initial release
  • Version 1.1: 2008-04-27
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2023-08-16
    Changes: Data collection, Database references, Derived calculations, Refinement description