1A7X

FKBP12-FK1012 COMPLEX


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å

wwPDB Validation   3D Report Full Report


This is version 1.4 of the entry. See complete history


Literature

Chemical inducers of dimerization: the atomic structure of FKBP12-FK1012A-FKBP12.

Schultz, L.W.Clardy, J.

(1998) Bioorg Med Chem Lett 8: 1-6

  • DOI: https://doi.org/10.1016/s0960-894x(97)10195-0
  • Primary Citation of Related Structures:  
    1A7X

  • PubMed Abstract: 

    A ligand that simultaneously binds two proteins must have two high affinity protein binding domains joined in a fashion that facilitates, or at least does not prevent, protein-protein interaction. Designing such ligands is challenging, and a high resolution X-ray structure of FKBP12-FK1012A-FKBP12 illustrates the subtleties of one successful design.


  • Organizational Affiliation

    Department of Chemistry, Cornell University, Ithaca, NY 14853-1301, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
FKBP12
A, B
107Homo sapiensMutation(s): 0 
EC: 5.2.1.8
UniProt & NIH Common Fund Data Resources
Find proteins for P62942 (Homo sapiens)
Explore P62942 
Go to UniProtKB:  P62942
PHAROS:  P62942
GTEx:  ENSG00000088832 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP62942
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FKA
Query on FKA

Download Ideal Coordinates CCD File 
C [auth B]BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER
C51 H76 N2 O14
JEQCTALUECDHLT-VQBDMAPKSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
FKA PDBBind:  1A7X Kd: 0.2 (nM) from 1 assay(s)
Binding MOAD:  1A7X Kd: 0.2 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 133.59α = 90
b = 40.51β = 90
c = 93.13γ = 90
Software Package:
Software NamePurpose
AMoREphasing
X-PLORrefinement
SCALEPACKdata scaling

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 1998-06-17
    Type: Initial release
  • Version 1.1: 2008-03-03
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2011-11-16
    Changes: Atomic model
  • Version 1.4: 2023-08-02
    Changes: Database references, Derived calculations, Refinement description