4Y94

Crystal structure of the PH-TH module of Bruton's tyrosine kinase bound to inositol hexakisphosphate


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.255 
  • R-Value Work: 0.229 
  • R-Value Observed: 0.231 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.

Wang, Q.Vogan, E.M.Nocka, L.M.Rosen, C.E.Zorn, J.A.Harrison, S.C.Kuriyan, J.

(2015) Elife 4

  • DOI: https://doi.org/10.7554/eLife.06074
  • Primary Citation of Related Structures:  
    4XI2, 4Y93, 4Y94, 4Y95

  • PubMed Abstract: 

    Bruton's tyrosine kinase (Btk), a Tec-family tyrosine kinase, is essential for B-cell function. We present crystallographic and biochemical analyses of Btk, which together reveal molecular details of its autoinhibition and activation. Autoinhibited Btk adopts a compact conformation like that of inactive c-Src and c-Abl. A lipid-binding PH-TH module, unique to Tec kinases, acts in conjunction with the SH2 and SH3 domains to stabilize the inactive conformation. In addition to the expected activation of Btk by membranes containing phosphatidylinositol triphosphate (PIP3), we found that inositol hexakisphosphate (IP6), a soluble signaling molecule found in both animal and plant cells, also activates Btk. This activation is a consequence of a transient PH-TH dimerization induced by IP6, which promotes transphosphorylation of the kinase domains. Sequence comparisons with other Tec-family kinases suggest that activation by IP6 is unique to Btk.


  • Organizational Affiliation

    Department of Molecular and Cell Biology, Howard Hughes Medical Institute, University of California, Berkeley, Berkeley, United States.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Non-specific protein-tyrosine kinaseA [auth B],
B [auth C],
C [auth A],
D
171Bos taurusMutation(s): 0 
Gene Names: BTK
EC: 2.7.10.2
UniProt
Find proteins for Q3ZC95 (Bos taurus)
Explore Q3ZC95 
Go to UniProtKB:  Q3ZC95
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ3ZC95
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
IHP
Query on IHP

Download Ideal Coordinates CCD File 
E [auth B]
G [auth C]
I [auth A]
J [auth A]
L [auth D]
E [auth B],
G [auth C],
I [auth A],
J [auth A],
L [auth D],
M [auth D]
INOSITOL HEXAKISPHOSPHATE
C6 H18 O24 P6
IMQLKJBTEOYOSI-GPIVLXJGSA-N
ZN
Query on ZN

Download Ideal Coordinates CCD File 
F [auth B],
H [auth C],
K [auth A],
N [auth D]
ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
IHP Binding MOAD:  4Y94 Kd: 238 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.255 
  • R-Value Work: 0.229 
  • R-Value Observed: 0.231 
  • Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 37.203α = 82.08
b = 64.012β = 88.79
c = 80.029γ = 89.89
Software Package:
Software NamePurpose
PHENIXrefinement
HKL-2000data reduction
PDB_EXTRACTdata extraction
HKL-2000data 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: 2015-03-18
    Type: Initial release
  • Version 1.1: 2020-10-14
    Changes: Derived calculations, Source and taxonomy, Structure summary
  • Version 1.2: 2024-02-28
    Changes: Data collection, Database references