Structure of IDP90949

Human p38 alpha MAPK in complex with a pyridazine based inhibitor.

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CSGID target
IDP90949 
PDB Id
4EWQ (NCBI MMDB) 
Authors
V.Grum-Tokars,G.Minasov,S.Roy,J.Schavocky,J.Winsor,D.M.Watterson,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
George Minasov 
Responsible lab
Northwestern University 
Deposition Date
Apr 27, 2012 
Release Date
Jun 27, 2012 

Annotation

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Ligands

Ligand code Name Ligand type
ACT crystallization
GOL glycerol crystallization
BME beta mercaptoethanol crystallization
CL chloride crystallization
ZN zinc crystallization
MWL crystallization
GG5 4-[3-(4-fluorophenyl)-1h-pyrazol-4-yl]pyridine crystallization
TPO phosphothreonine modified residue
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

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Unit cell parameters

Space Group
P 21 21 21  
Unit Cell

a=65.26Å, b=74.28Å, c=76.81Å
α=90.00, β=90.00, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
29.76-2.10Å (2.15-2.10Å)  
Rall(%)
18.2 
Rwork(%)
18.0 (21.4) 
Rfree(%)
22.9 (26.1) 
Num. observed reflections
22386 (1598) 
Num. Rfree reflections
1141 (91) 
Completeness(%)
100.0 (99.3) 

Model parameters

Num Atoms
2908  
Num Waters
120  
Num Hetatoms
239  
Model mean isotropic B factor
35.590Å2  
RMSD bond length
0.012Å  
RMSD bond angle
1.439°  
Filename uploaded
rcsb072164.pdb (uploaded on May 31, 2012 2:22 PM)  
Inserted
May 31, 2012