3JY9

Janus Kinase 2 Inhibitors


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.271 
  • R-Value Work: 0.195 
  • R-Value Observed: 0.201 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole.

Wang, T.Duffy, J.P.Wang, J.Halas, S.Salituro, F.G.Pierce, A.C.Zuccola, H.J.Black, J.R.Hogan, J.K.Jepson, S.Shlyakter, D.Mahajan, S.Gu, Y.Hoock, T.Wood, M.Furey, B.F.Frantz, J.D.Dauffenbach, L.M.Germann, U.A.Fan, B.Namchuk, M.Bennani, Y.L.Ledeboer, M.W.

(2009) J Med Chem 52: 7938-7941

  • DOI: https://doi.org/10.1021/jm901383u
  • Primary Citation of Related Structures:  
    3JY9

  • PubMed Abstract: 

    The synthesis and characterization of a novel polycyclic azaindole based derivative is disclosed, and its binding to JAK2 is described. The compound is further evaluated for its ability to block the EPO/JAK2 signaling cascade in vitro and in vivo.


  • Organizational Affiliation

    Vertex Pharmaceuticals Inc., Cambridge, Massachusetts 02139-4242, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Tyrosine-protein kinase JAK2311Homo sapiensMutation(s): 0 
Gene Names: JAK2
EC: 2.7.10.2
UniProt & NIH Common Fund Data Resources
Find proteins for O60674 (Homo sapiens)
Explore O60674 
Go to UniProtKB:  O60674
PHAROS:  O60674
GTEx:  ENSG00000096968 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupO60674
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
JZH
Query on JZH

Download Ideal Coordinates CCD File 
B [auth A](3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one
C21 H15 N3 O2
LGIBDQRYOFBMTC-SFHVURJKSA-N
NA
Query on NA

Download Ideal Coordinates CCD File 
C [auth A]SODIUM ION
Na
FKNQFGJONOIPTF-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
PTR
Query on PTR
A
L-PEPTIDE LINKINGC9 H12 N O6 PTYR
Binding Affinity Annotations 
IDSourceBinding Affinity
JZH Binding MOAD:  3JY9 Ki: 1 (nM) from 1 assay(s)
BindingDB:  3JY9 Ki: 1 (nM) from 1 assay(s)
IC50: 270 (nM) from 1 assay(s)
PDBBind:  3JY9 Ki: 1 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.271 
  • R-Value Work: 0.195 
  • R-Value Observed: 0.201 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 95.103α = 90
b = 101.257β = 90
c = 68.488γ = 90
Software Package:
Software NamePurpose
d*TREKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
BOSdata collection
d*TREKdata reduction
REFMACphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2009-12-01
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2013-04-03
    Changes: Experimental preparation
  • Version 1.3: 2024-03-13
    Changes: Data collection, Database references, Derived calculations, Source and taxonomy, Structure summary