6B4T

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 4-methylpyridin-2-ol

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.51 Å
  • R-Value Free: 0.182 
  • R-Value Work: 0.166 
  • R-Value Observed: 0.167 

Starting Model: experimental
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wwPDB Validation   3D Report Full Report


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


Literature

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 4-methylpyridin-2-ol

Faheem, M., Neto, J.B., Collins, P., Pearce, N.M., Valadares, N.F., Bird, L., Pereira, H.M., Delft, F.V., Barbosa, J.A.R.G.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Purine nucleoside phosphorylase287Schistosoma mansoniMutation(s): 0 
EC: 2.4.2.1
UniProt
Find proteins for A0A0U3AGT1 (Schistosoma mansoni)
Explore A0A0U3AGT1 
Go to UniProtKB:  A0A0U3AGT1
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A0U3AGT1
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
CQJ
Query on CQJ
Download Ideal Coordinates CCD File 
I [auth A]4-methylpyridin-2-ol
C6 H7 N O
YBDRFJXGJQULGH-UHFFFAOYSA-N
DMS
Query on DMS
Download Ideal Coordinates CCD File 
B [auth A]
C [auth A]
D [auth A]
E [auth A]
F [auth A]
B [auth A],
C [auth A],
D [auth A],
E [auth A],
F [auth A],
G [auth A],
H [auth A]
DIMETHYL SULFOXIDE
C2 H6 O S
IAZDPXIOMUYVGZ-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
CME
Query on CME
A
L-PEPTIDE LINKINGC5 H11 N O3 S2CYS
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.51 Å
  • R-Value Free: 0.182 
  • R-Value Work: 0.166 
  • R-Value Observed: 0.167 
  • Space Group: P 21 3
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 99.95α = 90
b = 99.95β = 90
c = 99.95γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
xia2data reduction
XDSdata scaling
PHENIXphasing
Cootmodel building

Structure Validation

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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2018-10-03
    Type: Initial release
  • Version 1.1: 2023-10-04
    Changes: Data collection, Database references, Refinement description
  • Version 1.2: 2024-10-23
    Changes: Structure summary