Fluorine in PDB 3fmn: P38 Kinase Crystal Structure in Complex with RO2530

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with RO2530:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with RO2530, PDB code: 3fmn 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)	43.27 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.866, 86.559, 124.781, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.2

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with RO2530 (pdb code 3fmn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the P38 Kinase Crystal Structure in Complex with RO2530, PDB code: 3fmn:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the P38 Kinase Crystal Structure in Complex with RO2530


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 RO2530 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:28.4 occ:0.80 F25 A:530361 0.0 28.4 0.8 F25 A:530361 0.1 28.7 0.2 C21 A:530361 1.3 28.7 0.2 C21 A:530361 1.3 28.4 0.8 C20 A:530361 2.3 28.6 0.2 C22 A:530361 2.4 28.6 0.2 C22 A:530361 2.4 27.6 0.8 C20 A:530361 2.4 27.6 0.8 CB A:LEU104 3.3 23.6 1.0 C A:LEU104 3.5 23.6 1.0 N A:VAL105 3.5 23.3 1.0 C A:VAL105 3.5 22.5 1.0 CD1 A:LEU86 3.5 25.6 1.0 C19 A:530361 3.6 28.7 0.2 C23 A:530361 3.6 28.6 0.2 O A:VAL105 3.6 22.1 1.0 C23 A:530361 3.6 27.9 0.8 C19 A:530361 3.7 28.1 0.8 CB A:THR106 3.7 22.6 1.0 O A:LEU104 3.7 24.0 1.0 N A:THR106 3.7 22.5 1.0 CA A:VAL105 3.9 22.7 1.0 CA A:LEU104 3.9 24.0 1.0 CD1 A:LEU75 4.0 22.1 1.0 CG2 A:THR106 4.1 23.1 1.0 C12 A:530361 4.1 28.7 0.2 C12 A:530361 4.1 28.3 0.8 CA A:THR106 4.3 22.5 1.0 CG A:LEU104 4.5 23.5 1.0 O A:GLY85 4.7 25.2 1.0 CD2 A:LEU75 4.7 22.6 1.0 F24 A:530361 4.7 28.0 0.8 F24 A:530361 4.7 28.6 0.2 OG1 A:THR106 4.8 21.9 1.0 CD1 A:LEU104 4.8 23.4 1.0 O A:ALA51 4.9 25.2 1.0 CG A:LEU75 4.9 22.1 1.0 CG A:LEU86 5.0 25.8 1.0

Fluorine binding site 2 out of 4 in the P38 Kinase Crystal Structure in Complex with RO2530


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 RO2530 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:28.7 occ:0.20 F25 A:530361 0.0 28.7 0.2 F25 A:530361 0.1 28.4 0.8 C21 A:530361 1.3 28.7 0.2 C21 A:530361 1.4 28.4 0.8 C22 A:530361 2.4 28.6 0.2 C20 A:530361 2.4 28.6 0.2 C22 A:530361 2.4 27.6 0.8 C20 A:530361 2.4 27.6 0.8 CB A:LEU104 3.3 23.6 1.0 C A:LEU104 3.4 23.6 1.0 N A:VAL105 3.4 23.3 1.0 C A:VAL105 3.5 22.5 1.0 CD1 A:LEU86 3.5 25.6 1.0 O A:VAL105 3.6 22.1 1.0 C23 A:530361 3.6 28.6 0.2 C19 A:530361 3.6 28.7 0.2 C23 A:530361 3.7 27.9 0.8 O A:LEU104 3.7 24.0 1.0 C19 A:530361 3.7 28.1 0.8 N A:THR106 3.7 22.5 1.0 CB A:THR106 3.7 22.6 1.0 CA A:VAL105 3.9 22.7 1.0 CA A:LEU104 3.9 24.0 1.0 CD1 A:LEU75 4.1 22.1 1.0 CG2 A:THR106 4.1 23.1 1.0 C12 A:530361 4.1 28.7 0.2 C12 A:530361 4.2 28.3 0.8 CA A:THR106 4.3 22.5 1.0 CG A:LEU104 4.5 23.5 1.0 O A:GLY85 4.7 25.2 1.0 CD2 A:LEU75 4.7 22.6 1.0 F24 A:530361 4.7 28.0 0.8 F24 A:530361 4.7 28.6 0.2 CD1 A:LEU104 4.8 23.4 1.0 OG1 A:THR106 4.8 21.9 1.0 O A:ALA51 4.9 25.2 1.0 CG A:LEU86 4.9 25.8 1.0 CG A:LEU75 4.9 22.1 1.0 CD2 A:LEU104 5.0 23.8 1.0

Fluorine binding site 3 out of 4 in the P38 Kinase Crystal Structure in Complex with RO2530


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of P38 Kinase Crystal Structure in Complex with RO2530 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:28.0 occ:0.80 F24 A:530361 0.0 28.0 0.8 F24 A:530361 0.0 28.6 0.2 C23 A:530361 1.3 27.9 0.8 C23 A:530361 1.4 28.6 0.2 C22 A:530361 2.4 27.6 0.8 C22 A:530361 2.4 28.6 0.2 C12 A:530361 2.4 28.3 0.8 C12 A:530361 2.4 28.7 0.2 O11 A:530361 2.8 29.8 0.8 O11 A:530361 2.8 29.0 0.2 C3 A:530361 3.1 30.4 0.8 C3 A:530361 3.2 29.1 0.2 N4 A:530361 3.3 30.1 0.8 N4 A:530361 3.3 29.1 0.2 CB A:LYS53 3.4 29.0 1.0 CG1 A:VAL38 3.4 34.4 1.0 CB A:ALA51 3.4 25.1 1.0 O A:ALA51 3.4 25.2 1.0 C A:ALA51 3.5 25.4 1.0 N A:LYS53 3.6 28.0 1.0 C21 A:530361 3.6 28.4 0.8 C19 A:530361 3.6 28.1 0.8 C21 A:530361 3.6 28.7 0.2 C19 A:530361 3.7 28.7 0.2 C A:VAL52 3.8 27.1 1.0 N A:VAL52 3.9 25.8 1.0 CG2 A:VAL38 4.0 34.8 1.0 CA A:LYS53 4.0 29.1 1.0 N2 A:530361 4.1 30.6 0.8 CA A:ALA51 4.1 25.2 1.0 N2 A:530361 4.1 29.2 0.2 C20 A:530361 4.1 27.6 0.8 C20 A:530361 4.2 28.6 0.2 CA A:VAL52 4.2 26.5 1.0 O A:VAL52 4.2 27.3 1.0 CB A:VAL38 4.3 35.0 1.0 C6 A:530361 4.3 30.2 0.8 C6 A:530361 4.3 29.1 0.2 O A:LEU104 4.4 24.0 1.0 CG2 A:THR106 4.4 23.1 1.0 CG A:LYS53 4.4 30.6 1.0 CD A:LYS53 4.6 32.4 1.0 F25 A:530361 4.7 28.4 0.8 F25 A:530361 4.7 28.7 0.2 C1 A:530361 5.0 30.4 0.8 C1 A:530361 5.0 29.1 0.2

Fluorine binding site 4 out of 4 in the P38 Kinase Crystal Structure in Complex with RO2530


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of P38 Kinase Crystal Structure in Complex with RO2530 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:28.6 occ:0.20 F24 A:530361 0.0 28.6 0.2 F24 A:530361 0.0 28.0 0.8 C23 A:530361 1.3 27.9 0.8 C23 A:530361 1.3 28.6 0.2 C12 A:530361 2.3 28.3 0.8 C22 A:530361 2.4 27.6 0.8 C22 A:530361 2.4 28.6 0.2 C12 A:530361 2.4 28.7 0.2 O11 A:530361 2.7 29.8 0.8 O11 A:530361 2.8 29.0 0.2 C3 A:530361 3.1 30.4 0.8 C3 A:530361 3.1 29.1 0.2 N4 A:530361 3.2 30.1 0.8 N4 A:530361 3.3 29.1 0.2 CG1 A:VAL38 3.4 34.4 1.0 CB A:LYS53 3.4 29.0 1.0 CB A:ALA51 3.4 25.1 1.0 O A:ALA51 3.5 25.2 1.0 C A:ALA51 3.6 25.4 1.0 C19 A:530361 3.6 28.1 0.8 C21 A:530361 3.6 28.4 0.8 C21 A:530361 3.6 28.7 0.2 C19 A:530361 3.6 28.7 0.2 N A:LYS53 3.6 28.0 1.0 C A:VAL52 3.8 27.1 1.0 N A:VAL52 3.9 25.8 1.0 CG2 A:VAL38 4.0 34.8 1.0 CA A:LYS53 4.0 29.1 1.0 N2 A:530361 4.0 30.6 0.8 N2 A:530361 4.1 29.2 0.2 C20 A:530361 4.1 27.6 0.8 CA A:ALA51 4.1 25.2 1.0 C20 A:530361 4.1 28.6 0.2 C6 A:530361 4.2 30.2 0.8 CA A:VAL52 4.3 26.5 1.0 C6 A:530361 4.3 29.1 0.2 CB A:VAL38 4.3 35.0 1.0 O A:VAL52 4.3 27.3 1.0 CG2 A:THR106 4.4 23.1 1.0 CG A:LYS53 4.4 30.6 1.0 O A:LEU104 4.4 24.0 1.0 CD A:LYS53 4.6 32.4 1.0 F25 A:530361 4.7 28.4 0.8 F25 A:530361 4.7 28.7 0.2 C1 A:530361 4.9 30.4 0.8 C1 A:530361 4.9 29.1 0.2

M.Soth, A.Kuglstatter, T.Gabriel. P38 Kinase Crystal Structure in Complex with RO2530 To Be Published.