5LAR

Crystal structure of p38 alpha MAPK14 in complex with VPC00628

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.50 Å
  • R-Value Free: 0.205 
  • R-Value Work: 0.169 
  • R-Value Observed: 0.171 

Starting Model: experimental
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Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history. 


Literature

Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library

Petersen, L.K., Blakskaer, P., Chaikuad, A., Christensen, A.B., Dietvorst, J., Holmkvist, J., Knapp, S., Korinek, M., Larsen, L.K., Pedersen, A.E., Rohm, S., Slok, F.A., Hansen, N.J.V.

(2016) Medchemcomm 7: 1332-1339


Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Mitogen-activated protein kinase 14361Mus musculusMutation(s): 0 
Gene Names: Mapk14, Crk1, Csbp1, Csbp2
EC: 2.7.11.24
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
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
6SH
Query on 6SH
Download Ideal Coordinates CCD File 
B [auth A]5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
C28 H34 N6 O3
RXVCNLNARLCLHQ-DEOSSOPVSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
6SH BindingDB:  5LAR IC50: min: 38, max: 39 (nM) from 2 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.50 Å
  • R-Value Free: 0.205 
  • R-Value Work: 0.169 
  • R-Value Observed: 0.171 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 69.019α = 90
b = 70.58β = 90
c = 75.029γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2016-07-06
    Type: Initial release
  • Version 1.1: 2016-08-03
    Changes: Database references
  • Version 1.2: 2024-01-10
    Changes: Data collection, Database references, Refinement description