Fluorine in PDB 3gfe: Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor

All present enzymatic activity of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor:
2.7.11.24;

The structure of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor, PDB code: 3gfe was solved by C.Mohr, S.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.85 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.419, 87.708, 122.332, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 25

The binding sites of Fluorine atom in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor (pdb code 3gfe). 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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor, PDB code: 3gfe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone 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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:24.5 occ:1.00 F2 A:P37361 0.0 24.5 1.0 C8 A:P37361 1.3 23.2 1.0 C7 A:P37361 2.3 24.0 1.0 C9 A:P37361 2.4 23.7 1.0 O A:GLY110 3.1 19.3 1.0 CA A:ALA111 3.5 21.4 1.0 C A:GLY110 3.6 19.5 1.0 C6 A:P37361 3.6 23.1 1.0 C10 A:P37361 3.7 22.6 1.0 N A:ALA111 3.8 20.3 1.0 C11 A:P37361 4.1 20.9 1.0 O A:MET109 4.3 16.3 1.0 C A:ALA111 4.3 22.6 1.0 N A:ASP112 4.6 23.9 1.0 O A:HOH382 4.6 17.8 1.0 CB A:ALA111 4.6 21.1 1.0 OD1 A:ASN115 4.7 43.6 1.0 CA A:GLY110 4.7 18.3 1.0 F1 A:P37361 4.7 25.9 1.0 C A:MET109 5.0 16.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone 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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:25.9 occ:1.00 F1 A:P37361 0.0 25.9 1.0 C6 A:P37361 1.3 23.1 1.0 C7 A:P37361 2.4 24.0 1.0 C11 A:P37361 2.4 20.9 1.0 N2 A:P37361 2.7 20.0 1.0 C12 A:P37361 3.2 18.3 1.0 N3 A:P37361 3.3 18.4 1.0 CB A:ALA157 3.4 16.9 1.0 C8 A:P37361 3.6 23.2 1.0 C10 A:P37361 3.7 22.6 1.0 N4 A:P37361 3.7 18.4 1.0 C18 A:P37361 3.7 18.3 1.0 CB A:MET109 3.9 17.0 1.0 CD1 A:LEU167 3.9 18.8 1.0 C13 A:P37361 4.0 18.3 1.0 C14 A:P37361 4.0 18.0 1.0 C9 A:P37361 4.1 23.7 1.0 CA A:ALA157 4.5 17.2 1.0 CG A:MET109 4.6 18.5 1.0 O A:ALA111 4.7 22.4 1.0 F2 A:P37361 4.7 24.5 1.0 O A:MET109 4.8 16.3 1.0 CA A:MET109 4.8 16.5 1.0 C15 A:P37361 4.8 19.2 1.0 CG A:LEU167 4.9 17.9 1.0 C A:ALA111 4.9 22.6 1.0 C A:MET109 4.9 16.8 1.0

R.P.Wurz, L.H.Pettus, S.Xu, B.Henkle, L.Sherman, M.Plant, K.Miner, H.Mcbride, L.M.Wong, C.J.Saris, M.R.Lee, S.Chmait, C.Mohr, F.Hsieh, A.S.Tasker. Part 1: Structure-Activity Relationship (Sar) Investigations of Fused Pyrazoles As Potent, Selective and Orally Available Inhibitors of P38ALPHA Mitogen-Activated Protein Kinase. Bioorg.Med.Chem.Lett. V. 19 4724 2009.
ISSN: ISSN 0960-894X
PubMed: 19574047
DOI: 10.1016/J.BMCL.2009.06.058