Fluorine in PDB 3hrb: P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor, PDB code: 3hrb was solved by V.Segarra, W.Lumeras, B.Vidal, P.Leonard, M.Fisher, M.Lamers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.70 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.220, 86.750, 122.230, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 26

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor (pdb code 3hrb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor, PDB code: 3hrb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:29.7 occ:1.00 F8 A:I391 0.0 29.7 1.0 C3 A:I391 1.3 28.8 1.0 C2 A:I391 2.3 29.5 1.0 C4 A:I391 2.4 27.9 1.0 C9 A:I391 2.8 29.0 1.0 C11 A:I391 3.2 28.7 1.0 CB A:ALA51 3.3 24.8 1.0 C16 A:I391 3.4 28.1 1.0 CG1 A:VAL38 3.6 32.7 1.0 O10 A:I391 3.6 28.2 1.0 C1 A:I391 3.6 29.4 1.0 C5 A:I391 3.6 27.6 1.0 O A:ALA51 3.6 24.6 1.0 C A:ALA51 3.7 24.7 1.0 CB A:LYS53 3.7 30.1 1.0 N A:LYS53 3.8 28.8 1.0 CG2 A:VAL38 3.9 34.3 1.0 N A:VAL52 4.0 24.9 1.0 C A:VAL52 4.0 27.2 1.0 CA A:ALA51 4.1 24.9 1.0 C6 A:I391 4.1 27.5 1.0 C12 A:I391 4.2 28.3 1.0 CA A:LYS53 4.3 30.0 1.0 CG2 A:THR106 4.3 21.9 1.0 CB A:VAL38 4.4 33.4 1.0 CA A:VAL52 4.4 25.4 1.0 C15 A:I391 4.5 26.8 1.0 O A:VAL52 4.5 26.5 1.0 F7 A:I391 4.7 31.2 1.0 N24 A:I391 4.7 26.9 1.0 O A:LEU104 4.8 23.3 1.0 CG A:LYS53 4.9 32.1 1.0 CD A:LYS53 4.9 33.0 1.0

Fluorine binding site 2 out of 2 in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:31.2 occ:1.00 F7 A:I391 0.0 31.2 1.0 C1 A:I391 1.3 29.4 1.0 C2 A:I391 2.3 29.5 1.0 C6 A:I391 2.4 27.5 1.0 CB A:LEU104 3.1 24.7 1.0 CD1 A:LEU75 3.5 28.2 1.0 C3 A:I391 3.6 28.8 1.0 C5 A:I391 3.7 27.6 1.0 C A:LEU104 3.8 23.9 1.0 CD2 A:LEU86 3.9 24.3 1.0 O A:LEU104 4.0 23.3 1.0 N A:VAL105 4.1 23.5 1.0 CA A:LEU104 4.1 24.5 1.0 CD1 A:LEU104 4.1 24.6 1.0 CG A:LEU104 4.1 24.6 1.0 C4 A:I391 4.1 27.9 1.0 CD2 A:LEU75 4.3 27.4 1.0 C A:VAL105 4.4 23.5 1.0 CG2 A:THR106 4.4 21.9 1.0 CB A:THR106 4.4 23.3 1.0 CG A:LEU75 4.5 26.9 1.0 O A:VAL105 4.5 23.6 1.0 N A:THR106 4.6 23.3 1.0 CA A:VAL105 4.6 23.3 1.0 F8 A:I391 4.7 29.7 1.0 CD2 A:LEU104 4.7 26.1 1.0 CB A:LYS53 4.9 30.1 1.0

W.Lumeras, F.Caturla, L.Vidal, C.Esteve, C.Balague, A.Orellana, M.Dominguez, R.Roca, J.M.Huerta, N.Godessart, B.Vidal. Design, Synthesis, and Structure-Activity Relationships of Aminopyridine N-Oxides, A Novel Scaffold For the Potent and Selective Inhibition of P38 Mitogen Activated Protein Kinase J.Med.Chem. V. 52 5531 2009.
ISSN: ISSN 0022-2623
PubMed: 19678708
DOI: 10.1021/JM9008604