9FON | pdb_00009fon

Cocrystal structure of Drosophila melangaster TDO with Compound 128


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.12 Å
  • R-Value Free: 
    0.257 (Depositor), 0.226 (DCC) 
  • R-Value Work: 
    0.231 (Depositor), 0.226 (DCC) 
  • R-Value Observed: 
    0.233 (Depositor) 

Starting Model: experimental
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wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.0 of the entry. See complete history


Literature

Structure-Activity Relationship, cellular potency optimization of novel heme-binding Imidazo[5,1-b]thiazoles, imidazo[1,5-a]pyridines and pyrazines as potent IDO inhibitors devoid of Cyp inhibition

Cren, S.Kimmerlin, T.Pothier, J.Boss, C.Lotz-Jenne, C.Mac Sweeney, A.Pouzol, L.Chavanton-Arpel, A.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Tryptophan 2,3-dioxygenase
A, B
365Drosophila melanogasterMutation(s): 0 
Gene Names: vCG5163
EC: 1.13.11.11
UniProt
Find proteins for P20351 (Drosophila melanogaster)
Explore P20351 
Go to UniProtKB:  P20351
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP20351
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.12 Å
  • R-Value Free:  0.257 (Depositor), 0.226 (DCC) 
  • R-Value Work:  0.231 (Depositor), 0.226 (DCC) 
  • R-Value Observed: 0.233 (Depositor) 
Space Group: P 32 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 119.543α = 90
b = 119.543β = 90
c = 101.804γ = 120
Software Package:
Software NamePurpose
BUSTERrefinement
autoPROCdata reduction
autoPROCdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Not funded--

Revision History  (Full details and data files)

  • Version 1.0: 2025-04-23
    Type: Initial release