Fluorine in PDB 3lhj: 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: 3lhj 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)	43.52 / 3.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.775, 86.604, 118.959, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 28.9

The binding sites of Fluorine atom in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor. (pdb code 3lhj). 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: 3lhj:
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:29.9 occ:1.00 F2 A:LHJ361 0.0 29.9 1.0 C12 A:LHJ361 1.3 29.6 1.0 C11 A:LHJ361 2.4 29.7 1.0 C13 A:LHJ361 2.4 29.4 1.0 O A:GLY110 3.6 21.4 1.0 CA A:ALA111 3.6 25.4 1.0 C10 A:LHJ361 3.6 29.5 1.0 C14 A:LHJ361 3.6 27.4 1.0 C9 A:LHJ361 4.1 27.6 1.0 CB A:ALA111 4.1 25.4 1.0 C A:GLY110 4.2 21.6 1.0 N A:ALA111 4.3 23.5 1.0 OD1 A:ASN115 4.4 39.3 1.0 C A:ALA111 4.5 26.7 1.0 N A:ASP112 4.6 27.9 1.0 F1 A:LHJ361 4.7 31.6 1.0 O A:MET109 5.0 15.4 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:31.6 occ:1.00 F1 A:LHJ361 0.0 31.6 1.0 C10 A:LHJ361 1.3 29.5 1.0 C11 A:LHJ361 2.4 29.7 1.0 C9 A:LHJ361 2.4 27.6 1.0 N3 A:LHJ361 2.7 27.3 1.0 C2 A:LHJ361 3.2 27.8 1.0 CB A:ALA157 3.3 14.7 1.0 N2 A:LHJ361 3.3 26.7 1.0 CD1 A:LEU167 3.5 20.4 1.0 C12 A:LHJ361 3.6 29.6 1.0 C14 A:LHJ361 3.6 27.4 1.0 C7 A:LHJ361 3.7 25.9 1.0 N1 A:LHJ361 3.8 26.9 1.0 CA A:ALA157 4.0 14.8 1.0 C1 A:LHJ361 4.1 28.4 1.0 C13 A:LHJ361 4.1 29.4 1.0 C6 A:LHJ361 4.1 27.1 1.0 OD2 A:ASP112 4.5 32.0 1.0 CG A:LEU167 4.6 21.8 1.0 N A:ASP112 4.6 27.9 1.0 C A:ALA111 4.6 26.7 1.0 CB A:ASP112 4.7 29.2 1.0 N A:ALA157 4.7 14.2 1.0 F2 A:LHJ361 4.7 29.9 1.0 O A:ALA111 4.8 26.8 1.0 C3 A:LHJ361 4.9 26.4 1.0 CD2 A:LEU167 5.0 20.7 1.0

L.H.Pettus, R.P.Wurz, S.Xu, B.Herberich, B.Henkle, Q.Liu, H.J.Mcbride, S.Mu, M.H.Plant, C.J.Saris, L.Sherman, L.M.Wong, S.Chmait, M.R.Lee, C.Mohr, F.Hsieh, A.S.Tasker. Discovery and Evaluation of 7-Alkyl-1,5-Bis-Aryl-Pyrazolopyridinones As Highly Potent, Selective, and Orally Efficacious Inhibitors of P38ALPHA Mitogen-Activated Protein Kinase. J.Med.Chem. V. 53 2973 2010.
ISSN: ISSN 0022-2623
PubMed: 20218619
DOI: 10.1021/JM100095X