Fluorine in PDB 3c5u: P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor

All present enzymatic activity of P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor:
2.7.11.24;

The structure of P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor, PDB code: 3c5u was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.26 / 2.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.400, 80.400, 225.323, 90.00, 90.00, 90.00
R / Rfree (%)	26.1 / 29.6

The binding sites of Fluorine atom in the P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor (pdb code 3c5u). 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 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor, PDB code: 3c5u:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:73.7 occ:1.00 F24 A:P41361 0.0 73.7 1.0 C12 A:P41361 1.4 72.5 1.0 C6 A:P41361 2.3 71.8 1.0 C10 A:P41361 2.4 71.5 1.0 C14 A:P41361 2.9 68.9 1.0 C15 A:P41361 3.3 67.2 1.0 O A:HOH431 3.5 77.2 1.0 C2 A:P41361 3.6 71.9 1.0 CD2 A:LEU195 3.6 58.7 1.0 O A:MET194 3.6 56.8 1.0 C3 A:P41361 3.7 72.1 1.0 N20 A:P41361 3.7 67.0 1.0 C9 A:P41361 3.8 63.5 1.0 C1 A:P41361 4.1 72.4 1.0 C4 A:P41361 4.2 65.0 1.0 O A:HOH393 4.3 60.7 1.0 O23 A:P41361 4.3 69.1 1.0 C A:MET194 4.3 57.2 1.0 C8 A:P41361 4.4 67.2 1.0 O A:HOH402 4.5 65.7 1.0 O A:HOH416 4.6 56.3 1.0 CB A:ALA255 4.7 69.2 1.0 C7 A:P41361 4.7 59.2 1.0 CA A:LEU195 4.7 50.1 1.0 N A:LEU195 4.8 52.0 1.0 CB A:MET194 4.9 56.5 1.0

Fluorine binding site 2 out of 2 in the P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38 Alpha Map Kinase Complexed with A Benzothiazole Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F362 b:63.5 occ:1.00 F24 A:P41362 0.0 63.5 1.0 C12 A:P41362 1.3 63.5 1.0 C6 A:P41362 2.3 62.3 1.0 C10 A:P41362 2.4 67.1 1.0 C14 A:P41362 2.9 72.3 1.0 CG1 A:VAL38 2.9 74.8 1.0 C15 A:P41362 3.0 73.8 1.0 C9 A:P41362 3.1 75.4 1.0 CB A:LYS53 3.3 60.7 1.0 C4 A:P41362 3.4 74.6 1.0 C2 A:P41362 3.5 63.8 1.0 C3 A:P41362 3.6 65.4 1.0 CB A:ALA51 3.8 55.5 1.0 N A:LYS53 4.0 59.0 1.0 CG2 A:VAL38 4.0 75.2 1.0 C7 A:P41362 4.0 77.0 1.0 CB A:VAL38 4.0 75.4 1.0 C1 A:P41362 4.0 64.3 1.0 N20 A:P41362 4.1 74.8 1.0 O A:ALA51 4.1 53.8 1.0 C A:ALA51 4.2 56.4 1.0 CA A:LYS53 4.2 58.6 1.0 O23 A:P41362 4.2 73.3 1.0 C5 A:P41362 4.4 75.5 1.0 CG2 A:THR106 4.4 52.3 1.0 C A:VAL52 4.4 61.3 1.0 CG A:LYS53 4.4 68.8 1.0 CD A:LYS53 4.4 70.0 1.0 N A:VAL52 4.5 54.5 1.0 CA A:ALA51 4.6 55.1 1.0 C8 A:P41362 4.6 75.0 1.0 C13 A:P41362 4.8 78.3 1.0 CA A:VAL52 4.9 55.0 1.0 CA A:VAL38 5.0 72.1 1.0 O A:VAL52 5.0 61.2 1.0 C11 A:P41362 5.0 78.0 1.0

C.Liu, J.Lin, S.Pitt, R.F.Zhang, J.S.Sack, S.E.Kiefer, K.Kish, A.M.Doweyko, H.Zhang, P.H.Marathe, J.Trzaskos, M.Mckinnon, J.H.Dodd, J.C.Barrish, G.L.Schieven, K.Leftheris. Benzothiazole Based Inhibitors of P38ALPHA Map Kinase. Bioorg.Med.Chem.Lett. V. 18 1874 2008.
ISSN: ISSN 0960-894X
PubMed: 18296051
DOI: 10.1016/J.BMCL.2008.02.011