Structure of IDP91809

ebolavirus virus VP35 protein and its inhibitor GA017

Edit deposit information
CSGID target
IDP91809 
PDB Id
4IBB (NCBI MMDB
Authors
C.S.Brown,D.W.Leung,W.Xu,D.M.Borek,Z.Otwinowski,P.Ramanan,A.J.Stubbs,D.S Peterson,J.M.Binning,G.K.Amarasinghe,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
Dominika Borek 
Responsible lab
University of Texas Southwestern Medical Center 
Deposition Date
Dec 08, 2012 
Release Date
Feb 26, 2014 

Annotation

Description
It has the small molecule (1DK) coordinated: 1DK {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)- 5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H- pyrrol-1-yl]phenyl}acetic acid 
Functional assignment
 

Ligands

Ligand code Name Ligand type

Structure information

Unit cell parameters

Space Group
P 21 21 21  
Unit Cell

a=51.48Å, b=65.81Å, c=72.23Å
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
36.11-1.75Å (1.79-1.75Å)  
Rall(%)
18.4 
Rwork(%)
17.9 (21.7) 
Rfree(%)
22.6 (34.3) 
Num. observed reflections
21189 (827) 
Num. Rfree reflections
2142 (85) 
Completeness(%)
83.7 (55.0) 

Model parameters

Num Atoms
1976  
Num Waters
143  
Num Hetatoms
209  
Model mean isotropic B factor
24.060Å2  
RMSD bond length
0.007Å  
RMSD bond angle
1.224°  
RMSD dihedral angle
16.352°
 
Filename uploaded
4IBB.pdb (uploaded on Feb 28, 2014 2:16 PM)  
Inserted
Feb 28, 2014