7M0K

HPK1 IN COMPLEX WITH COMPOUND 1


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.01 Å
  • R-Value Free: 0.278 
  • R-Value Work: 0.248 
  • R-Value Observed: 0.248 

wwPDB Validation   3D Report Full Report


This is version 1.0 of the entry. See complete history


Literature

Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds

Vara, B.A.Levi, S.M.Achab, A.Candito, D.A.Fradera, X.Lesburg, C.Kawamura, S.Lacey, B.M.Lim, J.Methot, J.L.Xu, Z.Xu, H.Smith, D.M.Piesvaux, J.Miller, J.R.Bittinger, M.Bennett, J.DiMauro, E.F.Pasternak, A.

(2021) ACS Med Chem Lett 


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  Structure
Entity ID: 1
MoleculeChainsSequence LengthOrganismDetailsImage
Mitogen-activated protein kinase kinase kinase kinase 1 ABCD289Homo sapiensMutation(s): 0 
Gene Names: MAP4K1HPK1
EC: 2.7.11.1
Find proteins for Q92918 (Homo sapiens)
Explore Q92918 
Go to UniProtKB:  Q92918
NIH Common Fund Data Resources
PHAROS:  Q92918
Protein Feature View
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChainsName / Formula / InChI Key2D Diagram3D Interactions
YK7
Query on YK7

Download Ideal Coordinates CCD File 
A, B, C, D
4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
C22 H24 N6 O2
GECWYEGIHOUDQU-UHFFFAOYSA-N
 Ligand Interaction
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.01 Å
  • R-Value Free: 0.278 
  • R-Value Work: 0.248 
  • R-Value Observed: 0.248 
  • Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 45.074α = 90.02
b = 76.627β = 97.02
c = 89.2γ = 89.98
Software Package:
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
REFMACphasing

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

  • Deposited Date: 2021-03-11 
  • Released Date: 2021-04-07 
  • Deposition Author(s): Lesburg, C.A.

Revision History  (Full details and data files)

  • Version 1.0: 2021-04-07
    Type: Initial release