4O2Z

Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.71 Å
  • R-Value Free: 0.266 
  • R-Value Work: 0.240 
  • R-Value Observed: 0.242 

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Ligand Structure Quality Assessment 


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


Literature

Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594

Wernimont, A.K., Walker, J.R., Hutchinson, A., Loppnau, P., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Hui, R., Mangos, M., Structural Genomics Consortium (SGC)

To be published.

Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Mitogen-activated protein kinase 3, putative377Leishmania donovani BPK282A1Mutation(s): 0 
Gene Names: LDBPK_100540
UniProt
Find proteins for A0A3S7WR45 (Leishmania donovani)
Explore A0A3S7WR45 
Go to UniProtKB:  A0A3S7WR45
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A3S7WR45
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
046
Query on 046
Download Ideal Coordinates CCD File 
B [auth A]5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
C28 H30 F3 N7 O3
VQLNKQZLPGLOSI-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.71 Å
  • R-Value Free: 0.266 
  • R-Value Work: 0.240 
  • R-Value Observed: 0.242 
  • Space Group: I 41 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 87.141α = 90
b = 87.141β = 90
c = 295.1γ = 90
Software Package:
Software NamePurpose
Aimlessdata scaling
PHASERphasing
BUSTER-TNTrefinement
PDB_EXTRACTdata extraction
SBC-Collectdata collection
XSCALEdata scaling
BUSTERrefinement

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: 2014-01-22
    Type: Initial release
  • Version 1.1: 2017-11-22
    Changes: Refinement description
  • Version 1.2: 2023-09-20
    Changes: Data collection, Database references, Derived calculations, Refinement description