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Fluorine in PDB 1zz2: Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes

Enzymatic activity of Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes

All present enzymatic activity of Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes:
2.7.1.37;

Protein crystallography data

The structure of Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes, PDB code: 1zz2 was solved by E.L.Michelotti, K.K.Moffett, E.B.Springman, M.Karpusas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 500.00 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.290, 74.230, 74.420, 90.00, 90.00, 90.00
R / Rfree (%) 25.6 / 29

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes (pdb code 1zz2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes, PDB code: 1zz2:

Fluorine binding site 1 out of 1 in 1zz2

Go back to Fluorine Binding Sites List in 1zz2
Fluorine binding site 1 out of 1 in the Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F362

b:19.6
occ:0.00
 F1 A:B11362 0.0 19.6 0.0
C30 A:B11362 1.5 20.9 1.0
C29 A:B11362 2.5 22.0 1.0
C31 A:B11362 2.6 21.6 1.0
CB A:LEU104 3.2 15.8 1.0
N A:VAL105 3.2 13.9 1.0
C A:VAL105 3.3 14.4 1.0
C A:LEU104 3.3 15.9 1.0
O A:VAL105 3.4 13.2 1.0
CD2 A:LEU86 3.5 19.7 1.0
CD1 A:LEU75 3.6 16.1 1.0
CA A:VAL105 3.6 15.0 1.0
N A:THR106 3.6 14.4 1.0
CB A:THR106 3.6 19.1 1.0
O A:LEU104 3.7 18.3 1.0
CA A:LEU104 3.8 16.2 1.0
C28 A:B11362 3.9 20.8 1.0
C32 A:B11362 3.9 19.2 1.0
CG2 A:THR106 4.0 20.1 1.0
CA A:THR106 4.2 19.0 1.0
C27 A:B11362 4.4 22.6 1.0
CG A:LEU104 4.4 17.2 1.0
CD1 A:ILE84 4.7 28.4 1.0
CD1 A:LEU104 4.7 20.0 1.0
OG1 A:THR106 4.8 18.9 1.0
CG A:LEU86 4.8 21.8 1.0
CG A:LEU75 4.9 16.4 1.0
O A:GLY85 4.9 20.4 1.0
O A:ALA51 4.9 17.9 1.0
CD2 A:LEU104 5.0 17.1 1.0

Reference:

E.L.Michelotti, K.K.Moffett, D.Nguyen, M.J.Kelly, R.Shetty, X.Chai, K.Northrop, V.Namboodiri, B.Campbell, G.A.Flynn, T.Fujimoto, F.P.Hollinger, M.Bukhtiyarova, E.B.Springman, M.Karpusas. Two Classes of P38ALPHA Map Kinase Inhibitors Having A Common Diphenylether Core But Exhibiting Divergent Binding Modes. Bioorg.Med.Chem.Lett. V. 15 5274 2005.
ISSN: ISSN 0960-894X
PubMed: 16169718
DOI: 10.1016/J.BMCL.2005.08.038
Page generated: Wed Jul 31 13:40:02 2024

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