Fluorine in PDB 3fc1: Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor

All present enzymatic activity of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor:
2.7.11.24;

The structure of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor, PDB code: 3fc1 was solved by M.D.Jacobs, S.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.98 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.697, 85.958, 123.271, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 25.1

The structure of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor (pdb code 3fc1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor, PDB code: 3fc1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ X:F362 b:33.2 occ:1.00 F1 X:52P362 0.0 33.2 1.0 C2 X:52P362 1.3 32.0 1.0 C28 X:52P362 2.3 32.0 1.0 C3 X:52P362 2.4 31.8 1.0 C X:VAL105 3.2 31.6 1.0 O X:VAL105 3.3 31.5 1.0 CD2 X:LEU86 3.3 31.1 1.0 C X:LEU104 3.4 31.8 1.0 N X:VAL105 3.4 31.8 1.0 CB X:LEU104 3.4 31.1 1.0 CB X:THR106 3.4 32.1 1.0 N X:THR106 3.5 31.8 1.0 C26 X:52P362 3.6 31.6 1.0 C4 X:52P362 3.6 32.6 1.0 O X:LEU104 3.6 31.9 1.0 CA X:VAL105 3.8 31.6 1.0 CG2 X:THR106 3.8 31.2 1.0 CA X:LEU104 4.0 31.7 1.0 CA X:THR106 4.0 32.2 1.0 C5 X:52P362 4.1 32.7 1.0 O X:GLY85 4.3 33.8 1.0 CD1 X:LEU75 4.5 30.5 1.0 OG1 X:THR106 4.5 32.2 1.0 CG X:LEU104 4.6 31.0 1.0 O X:ALA51 4.7 31.9 1.0 F27 X:52P362 4.7 32.5 1.0 CG X:LEU86 4.7 32.4 1.0 CA X:LEU86 4.9 32.5 1.0 CD1 X:LEU104 5.0 29.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ X:F362 b:32.5 occ:1.00 F27 X:52P362 0.0 32.5 1.0 C26 X:52P362 1.3 31.6 1.0 C28 X:52P362 2.4 32.0 1.0 C5 X:52P362 2.4 32.7 1.0 S6 X:52P362 3.0 33.1 1.0 N X:LYS53 3.4 34.0 1.0 C7 X:52P362 3.4 33.0 1.0 CB X:ALA51 3.4 31.4 1.0 CB X:LYS53 3.4 34.7 1.0 O X:ALA51 3.4 31.9 1.0 C X:ALA51 3.4 31.9 1.0 N25 X:52P362 3.5 32.6 1.0 C2 X:52P362 3.6 32.0 1.0 C X:VAL52 3.6 33.4 1.0 C4 X:52P362 3.7 32.6 1.0 CG1 X:VAL38 3.7 35.4 1.0 N X:VAL52 3.7 32.2 1.0 CA X:LYS53 3.8 34.9 1.0 CA X:ALA51 4.0 32.0 1.0 CA X:VAL52 4.0 32.6 1.0 C3 X:52P362 4.1 31.8 1.0 CG2 X:VAL38 4.2 34.8 1.0 O X:VAL52 4.2 33.3 1.0 O X:LEU104 4.2 31.9 1.0 C8 X:52P362 4.3 33.0 1.0 CG X:LYS53 4.5 35.6 1.0 CB X:VAL38 4.5 35.5 1.0 N24 X:52P362 4.6 32.5 1.0 CG2 X:THR106 4.6 31.2 1.0 CD X:LYS53 4.7 35.7 1.0 F1 X:52P362 4.7 33.2 1.0

D.A.Pearlman, M.D.Jacobs, S.Bellon. N/A N/A.
ISSN: ISSN 0022-2623
PubMed: 16302819
DOI: 10.1021/JM050306M