9GHX

Lysozyme covalently bound to fac-[Re(CO)3-imidazole] complex, incubated for 112 weeks. Data collection done at mammalian body temperature.

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.19 Å
  • R-Value Free: 0.271 
  • R-Value Work: 0.204 
  • R-Value Observed: 0.211 

Starting Model: experimental
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Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history. 


Literature

Body temperature protein X-ray crystallography at 37 °C: a rhenium protein complex seeking a physiological condition structure.

Jacobs, F.J.F., Helliwell, J.R., Brink, A.

(2024) Chem Commun (Camb) 60: 14030-14033

  • DOI: https://doi.org/10.1039/d4cc04245j
  • Primary Citation of Related Structures:  
    9GHX

  • PubMed Abstract: 

    The retention of the covalent binding of an organometalllic rhenium complex as a model for a technetium-99m imaging agent, to a protein at physiological body temperature 37 °C is described. Detailed structure comparisons are made to the related 100 K crystal structure. The generality of the need for this sort of analytical procedure for guiding ligand lead compound discovery is emphasised.

    • Organizational Affiliation: 

    Department of Chemistry, University of the Free State, Nelson Mandela Drive, Bloemfontein 9301, South Africa.


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Lysozyme C129Gallus gallusMutation(s): 0 
EC: 3.2.1.17
UniProt
Find proteins for P00698 (Gallus gallus)
Explore P00698 
Go to UniProtKB:  P00698
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP00698
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 6 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
VHL
Query on VHL
Download Ideal Coordinates CCD File 
E [auth A],
F [auth A]		Tricarbonyl di(imidazole) rhenium(I)
C9 H6 N4 O3 Re
MWUHNOZKPZGOSW-UHFFFAOYSA-N
REI
Query on REI
Download Ideal Coordinates CCD File 
G [auth A]Tricarbonyl (aqua) (imidazole) rhenium(I)
C6 H6 N2 O4 Re
KPOHHEXTCRHHSE-UHFFFAOYSA-N
RE
Query on RE
Download Ideal Coordinates CCD File 
J [auth A],
K [auth A]		RHENIUM
Re
WUAPFZMCVAUBPE-UHFFFAOYSA-N
IMD
Query on IMD
Download Ideal Coordinates CCD File 
H [auth A]IMIDAZOLE
C3 H5 N2
RAXXELZNTBOGNW-UHFFFAOYSA-O
CL
Query on CL
Download Ideal Coordinates CCD File 
B [auth A],
C [auth A],
D [auth A],
L [auth A]		CHLORIDE ION
Cl
VEXZGXHMUGYJMC-UHFFFAOYSA-M
NA
Query on NA
Download Ideal Coordinates CCD File 
I [auth A]SODIUM ION
Na
FKNQFGJONOIPTF-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.19 Å
  • R-Value Free: 0.271 
  • R-Value Work: 0.204 
  • R-Value Observed: 0.211 
  • Space Group: P 43 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 81.493α = 90
b = 81.493β = 90
c = 37.413γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
APEXdata reduction
APEXdata collection
Aimlessdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History & Funding Information

Deposition Data

Funding OrganizationLocationGrant Number
National Research Foundation in South AfricaSouth Africa--
Other governmentDHET Future Professors Program
Other privateSASOL University Collaboration Initiative

Revision History  (Full details and data files)

  • Version 1.0: 2024-10-16
    Type: Initial release
  • Version 1.1: 2024-10-30
    Changes: Database references
  • Version 1.2: 2024-12-04
    Changes: Database references