Fluorine in PDB 2i0h: The Structure of P38ALPHA in Complex with An Arylpyridazinone

All present enzymatic activity of The Structure of P38ALPHA in Complex with An Arylpyridazinone:
2.7.11.24;

The structure of The Structure of P38ALPHA in Complex with An Arylpyridazinone, PDB code: 2i0h was solved by S.R.Natarajan, S.T.Heller, K.Nam, S.B.Singh, G.Scapin, S.Patel, J.E.Thompson, C.E.Fitzgerald, S.J.O'keefe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.722, 88.225, 121.456, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.8

The structure of The Structure of P38ALPHA in Complex with An Arylpyridazinone also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the The Structure of P38ALPHA in Complex with An Arylpyridazinone (pdb code 2i0h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Structure of P38ALPHA in Complex with An Arylpyridazinone, PDB code: 2i0h:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Structure of P38ALPHA in Complex with An Arylpyridazinone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of P38ALPHA in Complex with An Arylpyridazinone within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:20.3 occ:0.50 F42 A:222400 0.0 20.3 0.5 F42 A:2223400 0.6 21.4 0.5 C35 A:222400 1.3 20.2 0.5 C35 A:2223400 1.4 20.9 0.5 C34 A:2223400 2.3 20.7 0.5 C34 A:222400 2.3 19.9 0.5 C36 A:222400 2.4 19.2 0.5 C36 A:2223400 2.6 19.9 0.5 CD1 A:LEU75 3.1 15.3 1.0 CB A:LEU104 3.2 11.7 1.0 CD1 A:LEU104 3.4 10.7 1.0 CG2 A:THR106 3.6 13.8 0.5 C33 A:2223400 3.6 21.1 0.5 C33 A:222400 3.7 20.1 0.5 C37 A:222400 3.7 19.3 0.5 C37 A:2223400 3.8 20.2 0.5 CG A:LEU104 3.9 11.5 1.0 CD2 A:LEU86 4.2 16.9 1.0 C23 A:222400 4.2 19.6 0.5 C23 A:2223400 4.3 20.9 0.5 CG A:LEU75 4.3 14.7 1.0 CD2 A:LEU75 4.3 15.8 1.0 O A:LEU104 4.3 13.4 1.0 CA A:LEU104 4.4 12.7 1.0 C A:LEU104 4.4 13.1 1.0 CE A:LYS53 4.4 23.6 1.0 CD2 A:LEU104 4.6 10.1 1.0 OE2 A:GLU71 4.7 23.2 1.0 CB A:LYS53 4.9 18.2 1.0 NZ A:LYS53 4.9 25.3 1.0 CG2 A:THR106 4.9 15.1 0.5 O A:HOH786 5.0 25.1 1.0 CB A:THR106 5.0 14.7 0.5

Fluorine binding site 2 out of 2 in the The Structure of P38ALPHA in Complex with An Arylpyridazinone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of P38ALPHA in Complex with An Arylpyridazinone within 5.0Å range: probe atom residue distance (Å) B Occ A:F3400 b:21.4 occ:0.50 F42 A:2223400 0.0 21.4 0.5 F42 A:222400 0.6 20.3 0.5 C35 A:2223400 1.3 20.9 0.5 C35 A:222400 1.4 20.2 0.5 C36 A:222400 2.3 19.2 0.5 C34 A:2223400 2.4 20.7 0.5 C36 A:2223400 2.4 19.9 0.5 C34 A:222400 2.5 19.9 0.5 CG2 A:THR106 3.1 13.8 0.5 CB A:LEU104 3.2 11.7 1.0 CD1 A:LEU75 3.4 15.3 1.0 C37 A:222400 3.6 19.3 0.5 C33 A:2223400 3.7 21.1 0.5 C37 A:2223400 3.7 20.2 0.5 C33 A:222400 3.7 20.1 0.5 CD1 A:LEU104 3.8 10.7 1.0 CD2 A:LEU86 3.9 16.9 1.0 O A:LEU104 4.1 13.4 1.0 CG A:LEU104 4.1 11.5 1.0 C A:LEU104 4.1 13.1 1.0 C23 A:222400 4.2 19.6 0.5 C23 A:2223400 4.2 20.9 0.5 CA A:LEU104 4.3 12.7 1.0 CB A:THR106 4.5 14.7 0.5 CG2 A:THR106 4.5 15.1 0.5 CD2 A:LEU75 4.5 15.8 1.0 CB A:THR106 4.5 14.4 0.5 CG A:LEU75 4.5 14.7 1.0 N A:VAL105 4.7 12.8 1.0 OG1 A:THR106 4.8 14.8 0.5 CD2 A:LEU104 4.8 10.1 1.0 CE A:LYS53 4.9 23.6 1.0 C A:VAL105 4.9 13.6 1.0 CL2 A:222400 4.9 18.1 0.5

S.R.Natarajan, S.T.Heller, K.Nam, S.B.Singh, G.Scapin, S.Patel, C.E.Fitzgerald, J.E.Thompson, S.J.O'keefe. P38 Map Kinase Inhibitors Part 6: 2-Arylpyridazin-3-Ones As Templates For Inhibitor Design. Bioorg.Med.Chem.Lett. V. 16 5809 2006.
ISSN: ISSN 0960-894X
PubMed: 16945533
DOI: 10.1016/J.BMCL.2006.08.074