2EWA

Dual binding mode of pyridinylimidazole to MAP kinase p38


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.279 
  • R-Value Work: 0.241 

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Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

NMR characterization of kinase p38 dynamics in free and ligand-bound forms.

Vogtherr, M.Saxena, K.Hoelder, S.Grimme, S.Betz, M.Schieborr, U.Pescatore, B.Robin, M.Delarbre, L.Langer, T.Wendt, K.U.Schwalbe, H.

(2006) Angew Chem Int Ed Engl 45: 993-997


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Mitogen-activated protein kinase 14379Mus musculusMutation(s): 0 
Gene Names: Mapk14Crk1Csbp1Csbp2
EC: 2.7.1.37
UniProt
Find proteins for P47811 (Mus musculus)
Explore P47811 
Go to UniProtKB:  P47811
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP47811
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
SB2
Query on SB2

Download Ideal Coordinates CCD File 
B [auth A]4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
C21 H16 F N3 O S
CDMGBJANTYXAIV-MHZLTWQESA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
SB2 PDBBind:  2EWA Kd: 11.5 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.279 
  • R-Value Work: 0.241 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 66.192α = 90
b = 74.65β = 90
c = 78.261γ = 90
Software Package:
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing
CNSrefinement
CCP4data scaling

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2006-08-01
    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: 2024-02-14
    Changes: Data collection, Database references, Derived calculations