Fluorine in PDB 3flw: P38 Kinase Crystal Structure in Complex with Pamapimod

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with Pamapimod:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with Pamapimod, PDB code: 3flw was solved by A.Kuglstatter, M.Ghate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.81 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.342, 86.007, 125.598, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 23.7

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with Pamapimod (pdb code 3flw). 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 Pamapimod, PDB code: 3flw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Kinase Crystal Structure in Complex with Pamapimod


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 Pamapimod within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:38.6 occ:1.00 F28 A:FLW361 0.0 38.6 1.0 C13 A:FLW361 1.3 39.9 1.0 C14 A:FLW361 2.4 39.0 1.0 C12 A:FLW361 2.4 40.3 1.0 O11 A:FLW361 2.8 42.2 1.0 C9 A:FLW361 3.1 42.9 1.0 C10 A:FLW361 3.2 42.7 1.0 CB A:LYS53 3.4 36.0 1.0 CG1 A:VAL38 3.6 43.3 1.0 CB A:ALA51 3.6 33.6 1.0 N A:LYS53 3.6 35.3 1.0 C15 A:FLW361 3.6 40.4 1.0 O A:ALA51 3.6 33.6 1.0 C17 A:FLW361 3.7 40.8 1.0 CG2 A:VAL38 3.7 44.4 1.0 C A:ALA51 3.8 33.9 1.0 CA A:LYS53 4.0 36.2 1.0 C A:VAL52 4.0 34.9 1.0 N A:VAL52 4.1 34.3 1.0 C8 A:FLW361 4.1 43.3 1.0 C16 A:FLW361 4.1 39.6 1.0 CG2 A:THR106 4.2 31.2 1.0 C5 A:FLW361 4.3 43.0 1.0 CB A:VAL38 4.3 43.9 1.0 CA A:ALA51 4.3 33.9 1.0 O A:LEU104 4.4 31.8 1.0 CA A:VAL52 4.4 34.4 1.0 CG A:LYS53 4.5 36.3 1.0 CD A:LYS53 4.5 36.1 1.0 O A:VAL52 4.6 34.5 1.0 O26 A:FLW361 4.6 43.5 1.0 F27 A:FLW361 4.7 39.6 1.0 CE A:LYS53 4.9 35.9 1.0 C4 A:FLW361 5.0 42.8 1.0

Fluorine binding site 2 out of 2 in the P38 Kinase Crystal Structure in Complex with Pamapimod


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 Pamapimod within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:39.6 occ:1.00 F27 A:FLW361 0.0 39.6 1.0 C15 A:FLW361 1.3 40.4 1.0 C16 A:FLW361 2.4 39.6 1.0 C14 A:FLW361 2.4 39.0 1.0 N A:VAL105 3.2 31.5 1.0 C A:VAL105 3.2 31.0 1.0 CB A:LEU104 3.3 32.4 1.0 O A:VAL105 3.3 30.9 1.0 CD1 A:LEU86 3.3 31.6 1.0 C A:LEU104 3.3 32.1 1.0 N A:THR106 3.6 31.0 1.0 C17 A:FLW361 3.6 40.8 1.0 C13 A:FLW361 3.6 39.9 1.0 CB A:THR106 3.6 31.3 1.0 CA A:VAL105 3.7 31.1 1.0 O A:LEU104 3.8 31.8 1.0 CA A:LEU104 3.8 32.3 1.0 CG2 A:THR106 4.1 31.2 1.0 CD1 A:LEU75 4.1 31.6 1.0 C12 A:FLW361 4.1 40.3 1.0 CA A:THR106 4.1 31.3 1.0 CG A:LEU104 4.5 32.5 1.0 O A:GLY85 4.6 34.1 1.0 CG A:LEU86 4.7 33.2 1.0 F28 A:FLW361 4.7 38.6 1.0 OG1 A:THR106 4.7 30.7 1.0 CD2 A:LEU75 4.8 31.0 1.0 CD1 A:LEU104 4.9 32.3 1.0 O A:ALA51 4.9 33.6 1.0 CA A:LEU86 4.9 33.3 1.0 CD2 A:LEU104 4.9 32.5 1.0

M.Soth, A.Kuglstatter, D.Goldstein. The Discovery of Pamapimod, R1503 and R1487 As Orally Bioavailable and Highly Selective Inhibitors of P38 Map Kinase To Be Published.