2ETM

Crystal Structure of Focal Adhesion Kinase Domain Complexed with 7H-Pyrrolo [2,3-d] pyrimidine Derivative

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.295 
  • R-Value Work: 0.210 
  • R-Value Observed: 0.211 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history. 


Literature

Crystal Structure of Focal Adhesion Kinase Domain Complexed with ATP and novel 7H-Pyrrolo [2,3-d] pyrimidine scaffolds

Andersen, C.B., Ng, K., Vu, C., Ficarro, S., Choi, H.-S., Gray, N., He, Y., Lee, C.C.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Focal adhesion kinase 1
A, B
281Homo sapiensMutation(s): 0 
Gene Names: PTK2, FAK, FAK1
EC: 2.7.1.112
UniProt & NIH Common Fund Data Resources
Find proteins for Q05397 (Homo sapiens)
Explore Q05397 
Go to UniProtKB:  Q05397
PHAROS:  Q05397
GTEx:  ENSG00000169398 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ05397
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
7PY
Query on 7PY
Download Ideal Coordinates CCD File 
C [auth A],
D [auth B]		7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE
C20 H19 N5 O3
YENZSPIOXMNEFF-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
7PY BindingDB:  2ETM IC50: min: 200, max: 212 (nM) from 2 assay(s)
PDBBind:  2ETM IC50: 212 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.295 
  • R-Value Work: 0.210 
  • R-Value Observed: 0.211 
  • Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 45.7α = 100.08
b = 51.919β = 103.94
c = 66.884γ = 90.17
Software Package:
Software NamePurpose
HKL-2000data collection
SCALEPACKdata scaling
AMoREphasing
CNSrefinement
HKL-2000data reduction

Structure Validation

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View more in-depth experimental data
Entry History 

Deposition Data

  • Released Date: 2006-10-10 
    • Deposition Author(s): Lee, C.C.

Revision History  (Full details and data files)

  • Version 1.0: 2006-10-10
    Type: Initial release
  • Version 1.1: 2008-05-01
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2023-08-23
    Changes: Data collection, Database references, Derived calculations, Refinement description