Structure of IDP90949

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

Edit deposit information
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

Ligands

Ligand code Name Ligand type
ACT acetate crystallization
GOL crystallization
BME crystallization
CL crystallization
ZN 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

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