Fluorine in PDB 1m7q: Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor

The structure of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 1m7q was solved by J.E.Stelmach, L.Liu, S.B.Patel, J.V.Pivnichny, G.Scapin, S.Singh, C.E.C.A.Hop, Z.Wang, P.M.Cameron, E.A.Nichols, S.J.O'keefe, E.A.O'neill, D.M.Schmatz, C.D.Schwartz, C.M.Thompson, D.M.Zaller, J.B.Doherty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.516, 87.163, 124.939, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 25.4

The structure of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor (pdb code 1m7q). 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 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 1m7q:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone 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 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:49.6 occ:1.00 F36 A:DQO501 0.0 49.6 1.0 C24 A:DQO501 1.4 52.3 1.0 C23 A:DQO501 2.3 52.8 1.0 C10 A:DQO501 2.5 54.0 1.0 C2 A:DQO501 3.0 55.5 1.0 C1 A:DQO501 3.5 53.6 1.0 CB A:ALA51 3.5 39.2 1.0 C14 A:DQO501 3.6 52.7 1.0 C22 A:DQO501 3.6 54.4 1.0 O A:ALA51 3.6 42.1 1.0 CB A:LYS53 3.7 44.4 1.0 C20 A:DQO501 3.7 53.8 1.0 CG2 A:VAL38 3.8 48.4 1.0 CG1 A:VAL38 3.8 45.5 1.0 C A:ALA51 3.8 41.0 1.0 C3 A:DQO501 3.9 58.4 1.0 CG2 A:THR106 4.0 33.7 1.0 N A:LYS53 4.0 43.2 1.0 C21 A:DQO501 4.2 54.7 1.0 CA A:ALA51 4.3 40.3 1.0 N A:VAL52 4.3 40.7 1.0 C A:VAL52 4.4 42.0 1.0 CA A:LYS53 4.4 44.2 1.0 CB A:VAL38 4.5 49.0 1.0 CD A:LYS53 4.6 46.3 1.0 C6 A:DQO501 4.6 54.5 1.0 CG A:LYS53 4.7 44.5 1.0 CA A:VAL52 4.7 41.2 1.0 F37 A:DQO501 4.7 55.3 1.0 N13 A:DQO501 4.8 50.2 1.0 O A:LEU104 4.8 38.1 1.0 C4 A:DQO501 4.9 59.4 1.0 O A:VAL52 4.9 43.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone 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 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.3 occ:1.00 F37 A:DQO501 0.0 55.3 1.0 C22 A:DQO501 1.3 54.4 1.0 C23 A:DQO501 2.4 52.8 1.0 C21 A:DQO501 2.4 54.7 1.0 CB A:LEU104 3.2 31.0 1.0 CD1 A:LEU75 3.6 35.4 1.0 C24 A:DQO501 3.7 52.3 1.0 C20 A:DQO501 3.7 53.8 1.0 C A:LEU104 4.0 35.5 1.0 O A:LEU104 4.0 38.1 1.0 CD1 A:LEU86 4.1 35.7 1.0 CA A:LEU104 4.2 33.8 1.0 CD1 A:LEU104 4.2 26.2 1.0 C10 A:DQO501 4.2 54.0 1.0 CB A:THR106 4.2 37.1 1.0 CG A:LEU104 4.2 28.7 1.0 CG2 A:THR106 4.4 33.7 1.0 CD2 A:LEU75 4.4 35.2 1.0 N A:VAL105 4.4 35.0 1.0 CG A:LEU75 4.6 34.6 1.0 C A:VAL105 4.7 35.6 1.0 F36 A:DQO501 4.7 49.6 1.0 O A:VAL105 4.8 34.7 1.0 N A:THR106 4.9 35.9 1.0 CB A:LYS53 4.9 44.4 1.0 CD A:LYS53 4.9 46.3 1.0 CD2 A:LEU104 4.9 27.0 1.0

J.E.Stelmach, L.Liu, S.B.Patel, J.V.Pivnichny, G.Scapin, S.Singh, C.E.Hop, Z.Wang, J.R.Strauss, P.M.Cameron, E.A.Nichols, S.J.O'keefe, E.A.O'neill, D.M.Schmatz, C.D.Schwartz, C.M.Thompson, D.M.Zaller, J.B.Doherty. Design and Synthesis of Potent, Orally Bioavailable Dihydroquinazolinone Inhibitors of P38 Map Kinase. Bioorg.Med.Chem.Lett. V. 13 277 2003.
ISSN: ISSN 0960-894X
PubMed: 12482439
DOI: 10.1016/S0960-894X(02)00752-7