8R7E

MutSbeta bound to compound CHDI-00898647 in the canonical DNA-mismatch bound form


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.78 ?
  • R-Value Free: 0.266 
  • R-Value Work: 0.223 

Starting Model: experimental
View more details

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.0 of the entry. See complete history



Macromolecules

Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
DNA mismatch repair protein Msh2
A, E
930Homo sapiensMutation(s): 0 
Gene Names: MSH2
UniProt & NIH Common Fund Data Resources
Find proteins for P43246 (Homo sapiens)
Explore P43246 
Go to UniProtKB:  P43246
PHAROS:  P43246
GTEx:  ENSG00000095002 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP43246
Sequence Annotations
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  • Reference Sequence
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
DNA mismatch repair protein Msh3
B, F
918Homo sapiensMutation(s): 0 
Gene Names: MSH3
UniProt & NIH Common Fund Data Resources
Find proteins for P20585 (Homo sapiens)
Explore P20585 
Go to UniProtKB:  P20585
PHAROS:  P20585
GTEx:  ENSG00000113318 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP20585
Sequence Annotations
Expand
  • Reference Sequence

Find similar nucleic acids by:  Sequence   |   3D Structure  

Entity ID: 3
MoleculeChains LengthOrganismImage
DNA (5'-D(*TP*CP*TP*AP*TP*CP*TP*GP*AP*AP*GP*CP*CP*GP*AP*TP*CP*GP*AP*TP*GP*G)-3')
C, G
24Homo sapiens
Sequence Annotations
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  • Reference Sequence

Find similar nucleic acids by:  Sequence   |   3D Structure  

Entity ID: 4
MoleculeChains LengthOrganismImage
DNA (5'-D(*CP*AP*TP*CP*GP*AP*TP*CP*GP*CP*AP*GP*CP*TP*TP*CP*AP*GP*AP*TP*AP*GP*G)-3')
D, H
24Homo sapiens
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
YKQ (Subject of Investigation/LOI)
Query on YKQ

Download Ideal Coordinates CCD File 
L [auth B],
X [auth F]
Abivertinib
C26 H26 F N7 O2
UOFYSRZSLXWIQB-UHFFFAOYSA-N
ADP
Query on ADP

Download Ideal Coordinates CCD File 
I [auth A],
S [auth E]
ADENOSINE-5'-DIPHOSPHATE
C10 H15 N5 O10 P2
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SO4
Query on SO4

Download Ideal Coordinates CCD File 
M [auth B],
N [auth B],
P [auth B],
Y [auth F],
Z [auth F]
SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
EDO
Query on EDO

Download Ideal Coordinates CCD File 
AA [auth F],
J [auth A],
O [auth B],
R [auth B],
V [auth E]
1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
CL
Query on CL

Download Ideal Coordinates CCD File 
K [auth A],
Q [auth B],
T [auth E],
U [auth E],
W [auth E]
CHLORIDE ION
Cl
VEXZGXHMUGYJMC-UHFFFAOYSA-M
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.78 ?
  • R-Value Free: 0.266 
  • R-Value Work: 0.223 
  • Space Group: P 1
Unit Cell:
Length ( ? )Angle ( ? )
a = 100.473¦Á = 109.331
b = 104.096¦Â = 91.808
c = 122.016¦Ã = 109.505
Software Package:
Software NamePurpose
REFMACrefinement
autoPROCdata reduction
autoPROCdata scaling
PHASERphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History & Funding Information

Revision History  (Full details and data files)

  • Version 1.0: 2024-11-27
    Type: Initial release
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