Fluorine in PDB 3hp2: Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound

All present enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound:
2.7.11.24;

The structure of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound, PDB code: 3hp2 was solved by H.-S.Shieh, J.M.Williams, R.A.Stegeman, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.38 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.246, 74.440, 77.238, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.2

The structure of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound (pdb code 3hp2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound, PDB code: 3hp2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound


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 Human P38ALPHA Complexed with A Pyridinone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:34.7 occ:1.00 F18 A:I46402 0.0 34.7 1.0 C10 A:I46402 1.4 34.5 1.0 C3 A:I46402 2.4 32.9 1.0 C4 A:I46402 2.4 33.9 1.0 CD1 A:ILE259 3.1 45.0 1.0 CG1 A:ILE259 3.5 43.0 1.0 C1 A:I46402 3.6 32.3 1.0 C2 A:I46402 3.6 31.9 1.0 CG A:PRO242 4.0 39.5 1.0 CD2 A:LEU232 4.0 37.9 1.0 CD1 A:LEU232 4.0 37.0 1.0 CG A:LEU195 4.1 43.1 1.0 C9 A:I46402 4.1 31.8 1.0 CD1 A:LEU195 4.1 41.0 1.0 CD2 A:LEU236 4.1 37.6 1.0 CG2 A:ILE259 4.3 43.2 1.0 CD1 A:LEU236 4.4 38.3 1.0 CD A:PRO242 4.4 40.0 1.0 CB A:ILE259 4.5 42.4 1.0 CG A:LEU232 4.6 37.7 1.0 CD2 A:LEU195 4.6 40.5 1.0 CG A:LEU236 4.8 38.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound


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 Human P38ALPHA Complexed with A Pyridinone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:33.4 occ:1.00 F19 A:I46402 0.0 33.4 1.0 C12 A:I46402 1.3 32.5 1.0 N16 A:I46402 2.3 29.4 1.0 C7 A:I46402 2.4 30.1 1.0 O A:HOH633 2.7 43.5 1.0 O A:HOH640 3.1 47.4 1.0 C6 A:I46402 3.5 29.0 1.0 C11 A:I46402 3.6 30.6 1.0 CD1 A:LEU195 3.7 41.0 1.0 CB A:TRP197 3.7 42.4 1.0 CG A:TRP197 3.7 41.0 1.0 O A:HOH517 3.8 34.2 1.0 CD1 A:TRP197 3.8 40.3 1.0 CG2 A:ILE250 4.0 37.0 1.0 C5 A:I46402 4.0 30.6 1.0 CG1 A:ILE250 4.3 38.2 1.0 CD2 A:TRP197 4.4 41.1 1.0 CA A:TRP197 4.4 43.3 1.0 NE1 A:TRP197 4.5 40.4 1.0 CB A:ILE250 4.5 37.5 1.0 CA A:ILE250 4.6 37.9 1.0 CB A:LEU195 4.7 43.2 1.0 CG A:LEU195 4.8 43.1 1.0 N A:TRP197 4.8 43.5 1.0 C14 A:I46402 4.8 30.9 1.0 CE2 A:TRP197 4.8 39.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:56.6 occ:1.00 F18 A:I46403 0.0 56.6 1.0 C10 A:I46403 1.3 56.0 1.0 C4 A:I46403 2.3 56.3 1.0 C3 A:I46403 2.4 55.6 1.0 C2 A:I46403 3.6 56.5 1.0 C1 A:I46403 3.6 55.7 1.0 C9 A:I46403 4.1 56.1 1.0 O A:THR44 4.6 39.6 1.0

S.R.Selness, R.V.Devraj, J.B.Monahan, T.L.Boehm, J.K.Walker, B.Devadas, R.C.Durley, R.Kurumbail, H.Shieh, L.Xing, M.Hepperle, P.V.Rucker, K.D.Jerome, A.G.Benson, L.D.Marrufo, H.M.Madsen, J.Hitchcock, T.J.Owen, L.Christie, M.A.Promo, B.S.Hickory, E.Alvira, W.Naing, R.Blevis-Bal. Discovery of N-Substituted Pyridinones As Potent and Selective Inhibitors of P38 Kinase. Bioorg.Med.Chem.Lett. V. 19 5851 2009.
ISSN: ISSN 0960-894X
PubMed: 19751974
DOI: 10.1016/J.BMCL.2009.08.082