7RFL

CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC0946


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.38 ?
  • R-Value Free: 0.234 
  • R-Value Work: 0.204 
  • R-Value Observed: 0.205 

Starting Model: experimental
View more details

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.

Zhou, J.Horton, J.R.Yu, D.Ren, R.Blumenthal, R.M.Zhang, X.Cheng, X.

(2022) Epigenetics 17: 970-981

  • DOI: https://doi.org/10.1080/15592294.2021.1976910
  • Primary Citation of Related Structures:  
    7RFK, 7RFL, 7RFM, 7RFN

  • PubMed Abstract: 

    Epigenetically targeted therapeutic development, particularly for SAM-dependent methylations of DNA, mRNA and histones has been proceeding rapidly for cancer treatments over the past few years. However, this approach has barely begun to be exploited for developing new antibiotics, despite an overwhelming global need to counter antimicrobial resistance. Here, we explore whether SAM analogues, some of which are in (pre)clinical studies as inhibitors of human epigenetic enzymes, can also inhibit Clostridioides difficile- specific DNA adenine methyltransferase (CamA), a sporulation regulator present in all C. difficile genomes sequenced to date, but found in almost no other bacteria. We found that SGC0946 (an inhibitor of DOT1L), JNJ-64619178 (an inhibitor of PRMT5) and SGC8158 (an inhibitor of PRMT7) inhibit CamA enzymatic activity in vitro at low micromolar concentrations. Structural investigation of the ternary complexes of CamA-DNA in the presence of SGC0946 or SGC8158 revealed conformational rearrangements of the N-terminal arm, with no apparent disturbance of the active site. This N-terminal arm and its modulation of exchanges between SAM (the methyl donor) and SAH (the reaction product) during catalysis of methyl transfer are, to date, unique to CamA. Our work presents a substantial first step in generating potent and selective inhibitors of CamA that would serve in the near term as chemical probes to investigate the cellular mechanism(s) of CamA in controlling spore formation and colonization, and eventually as therapeutic antivirulence agents useful in treating C. difficile infection.


  • Organizational Affiliation

    Department of Epigenetics and Molecular Carcinogenesis, University of Texas MD Anderson Cancer Center, Houston, TX, USA.


Macromolecules

Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Site-specific DNA-methyltransferase (adenine-specific)
A, B, C
578Clostridioides difficile 630Mutation(s): 0 
Gene Names: CD630_27580
EC: 2.1.1.72
UniProt
Find proteins for Q183J3 (Clostridioides difficile (strain 630))
Explore Q183J3 
Go to UniProtKB:  Q183J3
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ183J3
Sequence Annotations
Expand
  • Reference Sequence

Find similar nucleic acids by:  Sequence   |   3D Structure  

Entity ID: 2
MoleculeChains LengthOrganismImage
DNA Strand 2D [auth E],
G,
I
14Clostridioides difficile
Sequence Annotations
Expand
  • Reference Sequence

Find similar nucleic acids by:  Sequence   |   3D Structure  

Entity ID: 3
MoleculeChains LengthOrganismImage
DNA Strand 1E [auth D],
F,
H
14Clostridioides difficile
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
AW2 (Subject of Investigation/LOI)
Query on AW2

Download Ideal Coordinates CCD File 
J [auth A],
O [auth B],
V [auth C]
5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
C28 H40 Br N7 O4
IQCKJUKAQJINMK-HUBRGWSESA-N
EDO
Query on EDO

Download Ideal Coordinates CCD File 
M [auth A]
N [auth A]
R [auth B]
S [auth B]
T [auth B]
M [auth A],
N [auth A],
R [auth B],
S [auth B],
T [auth B],
U [auth B],
X [auth C],
Y [auth E]
1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
K
Query on K

Download Ideal Coordinates CCD File 
K [auth A],
L [auth A],
P [auth B],
Q [auth B],
W [auth C]
POTASSIUM ION
K
NPYPAHLBTDXSSS-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.38 ?
  • R-Value Free: 0.234 
  • R-Value Work: 0.204 
  • R-Value Observed: 0.205 
  • Space Group: P 21 21 21
Unit Cell:
Length ( ? )Angle ( ? )
a = 81.442¦Á = 90
b = 161.741¦Â = 90
c = 229.853¦Ã = 90
Software Package:
Software NamePurpose
PHENIXrefinement
SERGUIdata collection
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)United StatesGM049245-23

Revision History  (Full details and data files)

  • Version 1.0: 2021-09-15
    Type: Initial release
  • Version 1.1: 2021-09-29
    Changes: Database references
  • Version 1.2: 2022-09-28
    Changes: Database references
  • Version 1.3: 2023-10-18
    Changes: Data collection, Refinement description
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