6B54

Schistosoma haematobium (Blood Fluke) Sulfotransferase/Oxamniquine Complex, S166T Mutant

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.80 Å
  • R-Value Free: 0.229 
  • R-Value Work: 0.187 
  • R-Value Observed: 0.190 

Starting Model: experimental
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wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history. 


Literature

Why does oxamniquine kill Schistosoma mansoni and not S. haematobium and S. japonicum?

Rugel, A.R., Guzman, M.A., Taylor, A.B., Chevalier, F.D., Tarpley, R.S., McHardy, S.F., Cao, X., Holloway, S.P., Anderson, T.J.C., Hart, P.J., LoVerde, P.T.

(2020) Int J Parasitol 


Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Sulfotransferase253Schistosoma haematobiumMutation(s): 1 
Gene Names: MS3_07706
EC: 2.8.2
UniProt
Find proteins for A0A094ZWQ2 (Schistosoma haematobium)
Explore A0A094ZWQ2 
Go to UniProtKB:  A0A094ZWQ2
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A094ZWQ2
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
A3P
Query on A3P
Download Ideal Coordinates CCD File 
B [auth A]ADENOSINE-3'-5'-DIPHOSPHATE
C10 H15 N5 O10 P2
WHTCPDAXWFLDIH-KQYNXXCUSA-N
OAQ (Subject of Investigation/LOI)
Query on OAQ
Download Ideal Coordinates CCD File 
C [auth A]{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
C14 H21 N3 O3
XCGYUJZMCCFSRP-LBPRGKRZSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.80 Å
  • R-Value Free: 0.229 
  • R-Value Work: 0.187 
  • R-Value Observed: 0.190 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 52.307α = 90
b = 73.142β = 90
c = 138.871γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History & Funding Information

Deposition Data

  • Released Date: 2018-10-10 
    • Deposition Author(s): Taylor, A.B.
Funding OrganizationLocationGrant Number
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)United StatesR01AI115691

Revision History  (Full details and data files)

  • Version 1.0: 2018-10-10
    Type: Initial release
  • Version 1.1: 2019-12-11
    Changes: Author supporting evidence, Structure summary
  • Version 1.2: 2020-04-22
    Changes: Database references
  • Version 1.3: 2023-10-04
    Changes: Data collection, Database references, Refinement description