Chlorine in PDB 3hp5: Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound

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

The structure of Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound, PDB code: 3hp5 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)	37.01 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.045, 74.022, 76.697, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 26.2

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

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound (pdb code 3hp5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound, PDB code: 3hp5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:45.0 occ:1.00 CL14 A:52P401 0.0 45.0 1.0 C13 A:52P401 1.7 44.8 1.0 C15 A:52P401 2.7 44.9 1.0 C12 A:52P401 2.7 43.2 1.0 C11 A:52P401 3.1 39.6 1.0 C10 A:52P401 3.5 38.8 1.0 C9 A:52P401 3.6 38.4 1.0 CD2 A:LEU167 3.7 52.6 1.0 O A:ALA111 3.8 45.2 1.0 CB A:ASP112 3.8 46.5 1.0 CB A:ALA157 3.8 40.6 1.0 C20 A:52P401 3.9 38.1 1.0 C16 A:52P401 4.0 44.9 1.0 C18 A:52P401 4.0 44.4 1.0 CA A:ALA157 4.0 41.1 1.0 C A:ALA111 4.2 45.3 1.0 CA A:ASP112 4.3 47.0 1.0 O21 A:52P401 4.3 39.5 1.0 N A:ASP112 4.3 46.2 1.0 O A:SER154 4.4 42.2 1.0 C17 A:52P401 4.5 44.5 1.0 N24 A:52P401 4.5 38.3 1.0 N A:ALA157 4.6 41.2 1.0 C8 A:52P401 4.6 38.3 1.0 OD2 A:ASP112 4.7 45.1 1.0 CG A:ASP112 4.8 45.7 1.0 O A:LEU156 4.8 41.2 1.0 N22 A:52P401 4.8 37.6 1.0 C A:LEU156 4.9 41.1 1.0 CG A:LEU167 5.0 52.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human P38ALPHA Complexed with A Pyrimidopyridazinone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.8 occ:1.00 CL19 A:52P401 0.0 46.8 1.0 C18 A:52P401 1.7 44.4 1.0 C17 A:52P401 2.7 44.5 1.0 C12 A:52P401 2.7 43.2 1.0 C11 A:52P401 3.0 39.6 1.0 C20 A:52P401 3.3 38.1 1.0 O21 A:52P401 3.5 39.5 1.0 C10 A:52P401 3.7 38.8 1.0 CD1 A:LEU108 3.8 43.3 1.0 C16 A:52P401 3.9 44.9 1.0 CG1 A:VAL30 3.9 43.9 1.0 C13 A:52P401 4.0 44.8 1.0 CG A:LEU108 4.1 43.0 1.0 CB A:VAL30 4.2 44.2 1.0 C9 A:52P401 4.2 38.4 1.0 CG2 A:VAL30 4.3 44.1 1.0 N22 A:52P401 4.3 37.6 1.0 CA A:GLY110 4.4 44.1 1.0 C15 A:52P401 4.4 44.9 1.0 N A:GLY110 4.5 43.8 1.0 N24 A:52P401 4.6 38.3 1.0 C A:GLY110 4.6 44.4 1.0 CB A:ALA51 4.8 38.8 1.0 C23 A:52P401 4.8 38.1 1.0 O A:GLY110 4.8 44.3 1.0 CD2 A:LEU108 4.9 44.4 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