4HP7

Trioxacarcin D517 as a product of guanine robbery from d(AACCGGTT)


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.09 Å
  • R-Value Free: 0.216 
  • R-Value Observed: 0.153 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

Trioxacarcin D517

Smaltz, D.J.Magauer, T.Proepper, K.Dittrich, B.Myers, A.G.

To be published.

Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
18Y
Query on 18Y

Download Ideal Coordinates CCD File 
A,
C [auth B],
E [auth C],
G [auth D]
Trioxacarcin A analogue, bound form
C33 H40 O14
VSONDVKNAFWAKH-UEXNXLFMSA-N
GUN
Query on GUN

Download Ideal Coordinates CCD File 
B [auth A],
D [auth B],
F [auth C],
H [auth D]
GUANINE
C5 H5 N5 O
UYTPUPDQBNUYGX-UHFFFAOYSA-N
DMS
Query on DMS

Download Ideal Coordinates CCD File 
I [auth C],
J [auth C],
K [auth D]
DIMETHYL SULFOXIDE
C2 H6 O S
IAZDPXIOMUYVGZ-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.09 Å
  • R-Value Free: 0.216 
  • R-Value Observed: 0.153 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 24.086α = 90
b = 9.826β = 92.32
c = 35.093γ = 90
Software Package:
Software NamePurpose
SHELXLrefinement
XDSdata reduction
XDSdata scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2013-10-23
    Type: Initial release
  • Version 1.1: 2022-03-23
    Changes: Data collection, Database references, Derived calculations, Refinement description
  • Version 1.2: 2024-02-28
    Changes: Data collection
  • Version 1.3: 2024-03-13
    Changes: Source and taxonomy, Structure summary