Fluorine in PDB 3fly: P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One, PDB code: 3fly 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)	38.24 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.465, 85.791, 124.911, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.5

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One (pdb code 3fly). 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 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One, PDB code: 3fly:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One


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 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:33.2 occ:1.00 F24 A:FLY361 0.0 33.2 1.0 C20 A:FLY361 1.3 33.9 1.0 C19 A:FLY361 2.4 33.8 1.0 C21 A:FLY361 2.4 33.2 1.0 N A:VAL105 3.2 25.4 1.0 C A:VAL105 3.2 25.8 1.0 CB A:LEU104 3.3 25.1 1.0 C A:LEU104 3.3 25.5 1.0 O A:VAL105 3.3 25.7 1.0 CD1 A:LEU86 3.4 24.4 1.0 N A:THR106 3.5 26.7 1.0 CB A:THR106 3.6 27.5 1.0 C18 A:FLY361 3.6 34.3 1.0 C22 A:FLY361 3.6 34.0 1.0 CA A:VAL105 3.7 25.6 1.0 O A:LEU104 3.7 25.6 1.0 CA A:LEU104 3.8 25.2 1.0 CG2 A:THR106 4.1 27.2 1.0 CA A:THR106 4.1 27.2 1.0 C17 A:FLY361 4.1 34.2 1.0 CD1 A:LEU75 4.2 24.2 1.0 CG A:LEU104 4.5 24.2 1.0 OG1 A:THR106 4.7 26.6 1.0 F23 A:FLY361 4.7 34.0 1.0 CG A:LEU86 4.8 25.2 1.0 O A:GLY85 4.8 27.4 1.0 O A:ALA51 4.8 30.4 1.0 CD2 A:LEU104 4.9 24.1 1.0 CD1 A:LEU104 4.9 24.2 1.0 CA A:LEU86 4.9 25.8 1.0 O A:ASP88 4.9 22.4 1.0

Fluorine binding site 2 out of 2 in the P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One


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 6-(2,4-Difluoro-Phenoxy)- 2-Isopropylamino-8-Methyl-8H-Pyrido[2,3-D]Pyrimidin-7-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:34.0 occ:1.00 F23 A:FLY361 0.0 34.0 1.0 C22 A:FLY361 1.3 34.0 1.0 C21 A:FLY361 2.4 33.2 1.0 C17 A:FLY361 2.4 34.2 1.0 O16 A:FLY361 2.8 35.4 1.0 C6 A:FLY361 3.2 35.7 1.0 C5 A:FLY361 3.3 35.9 1.0 CG1 A:VAL38 3.4 39.9 1.0 CB A:LYS53 3.4 32.1 1.0 CG2 A:VAL38 3.6 40.3 1.0 C20 A:FLY361 3.6 33.9 1.0 C18 A:FLY361 3.6 34.3 1.0 CB A:ALA51 3.7 30.4 1.0 N A:LYS53 3.8 31.6 1.0 O A:ALA51 3.8 30.4 1.0 C A:ALA51 4.0 30.4 1.0 CB A:VAL38 4.1 40.2 1.0 CA A:LYS53 4.1 32.1 1.0 C19 A:FLY361 4.1 33.8 1.0 C A:VAL52 4.2 31.2 1.0 C7 A:FLY361 4.2 35.9 1.0 CE A:LYS53 4.2 34.1 1.0 CG2 A:THR106 4.3 27.2 1.0 C4 A:FLY361 4.4 36.1 1.0 CG A:LYS53 4.4 32.6 1.0 N A:VAL52 4.4 30.5 1.0 CA A:ALA51 4.5 30.4 1.0 O A:LEU104 4.5 25.6 1.0 CA A:VAL52 4.7 30.8 1.0 O15 A:FLY361 4.7 36.1 1.0 O A:VAL52 4.7 31.2 1.0 F24 A:FLY361 4.7 33.2 1.0 CA A:VAL38 4.8 40.0 1.0 CD A:LYS53 4.9 33.9 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.