5SBS

CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z340495298


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.02 Å
  • R-Value Free: 0.194 
  • R-Value Work: 0.178 
  • R-Value Observed: 0.178 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.0 of the entry. See complete history


Literature

CD44 PanDDA analysis group deposition

Bradshaw, W.J.Katis, V.L.Bezerra, G.A.Koekemoer, L.von Delft, F.Bountra, C.Brennan, P.E.Gileadi, O.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  Structure
Entity ID: 1
MoleculeChainsSequence LengthOrganismDetailsImage
CD44 antigenA152Mus musculusMutation(s): 0 
Gene Names: Cd44Ly-24
UniProt
Find proteins for P15379 (Mus musculus)
Explore P15379 
Go to UniProtKB:  P15379
Protein Feature View
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChainsName / Formula / InChI Key2D Diagram3D Interactions
8AK (Subject of Investigation/LOI)
Query on 8AK

Download Ideal Coordinates CCD File 
B [auth A]N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
C11 H16 N2 O2
KOQGLXMVOJEOLV-UHFFFAOYSA-N
 Ligand Interaction
DMS
Query on DMS

Download Ideal Coordinates CCD File 
C [auth A], D [auth A], E [auth A]DIMETHYL SULFOXIDE
C2 H6 O S
IAZDPXIOMUYVGZ-UHFFFAOYSA-N
 Ligand Interaction
EDO
Query on EDO

Download Ideal Coordinates CCD File 
F [auth A]1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
 Ligand Interaction
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.02 Å
  • R-Value Free: 0.194 
  • R-Value Work: 0.178 
  • R-Value Observed: 0.178 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 30.999α = 90
b = 81.972β = 117.86
c = 32.279γ = 90
Software Package:
Software NamePurpose
BUSTERrefinement
Aimlessdata scaling
PDB_EXTRACTdata extraction
XDSdata reduction
REFMACphasing

Structure Validation

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Ligand Structure Quality Assessment  



Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
National Institutes of Health/National Institute on Aging (NIH/NIA)United States1RF1AG057443

Revision History  (Full details and data files)

  • Version 1.0: 2021-09-22
    Type: Initial release