Fluorine in PDB 3gcs: Human P38 Map Kinase in Complex with Sorafenib

All present enzymatic activity of Human P38 Map Kinase in Complex with Sorafenib:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with Sorafenib, PDB code: 3gcs was solved by C.Gruetter, J.R.Simard, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.92 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.480, 69.850, 74.800, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 26.2

The structure of Human P38 Map Kinase in Complex with Sorafenib also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with Sorafenib (pdb code 3gcs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human P38 Map Kinase in Complex with Sorafenib, PDB code: 3gcs:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human P38 Map Kinase in Complex with Sorafenib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38 Map Kinase in Complex with Sorafenib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:16.3 occ:1.00 F8 A:BAX401 0.0 16.3 1.0 C7 A:BAX401 1.3 16.5 1.0 F10 A:BAX401 2.1 18.8 1.0 F9 A:BAX401 2.1 16.5 1.0 C6 A:BAX401 2.3 17.6 1.0 C1 A:BAX401 2.6 14.9 1.0 CG2 A:ILE84 3.3 14.6 1.0 O A:ILE166 3.4 11.1 1.0 CG1 A:VAL83 3.5 12.1 1.0 CA A:LEU167 3.6 13.7 1.0 C5 A:BAX401 3.6 15.7 1.0 C A:ILE166 4.0 13.0 1.0 C2 A:BAX401 4.1 17.3 1.0 N A:LEU167 4.1 12.4 1.0 C A:LEU167 4.1 15.0 1.0 O15 A:BAX401 4.3 11.9 1.0 CL11 A:BAX401 4.3 18.7 1.0 CD1 A:ILE141 4.4 13.2 1.0 N A:ASP168 4.4 16.0 1.0 N A:ILE84 4.4 14.5 1.0 CB A:ILE84 4.6 15.7 1.0 CG2 A:ILE166 4.6 11.5 1.0 CB A:LEU167 4.6 12.0 1.0 CD2 A:LEU74 4.7 13.7 1.0 O A:LEU167 4.7 14.8 1.0 C4 A:BAX401 4.7 13.0 1.0 CG A:MET78 4.8 13.2 1.0 N12 A:BAX401 4.9 15.7 1.0 CB A:VAL83 4.9 12.5 1.0 C3 A:BAX401 4.9 15.2 1.0 CB A:ILE166 5.0 12.1 1.0 C13 A:BAX401 5.0 14.6 1.0

Fluorine binding site 2 out of 3 in the Human P38 Map Kinase in Complex with Sorafenib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human P38 Map Kinase in Complex with Sorafenib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:16.5 occ:1.00 F9 A:BAX401 0.0 16.5 1.0 C7 A:BAX401 1.3 16.5 1.0 F8 A:BAX401 2.1 16.3 1.0 F10 A:BAX401 2.2 18.8 1.0 C6 A:BAX401 2.4 17.6 1.0 CL11 A:BAX401 3.0 18.7 1.0 C5 A:BAX401 3.0 15.7 1.0 CD1 A:ILE141 3.4 13.2 1.0 C1 A:BAX401 3.5 14.9 1.0 CG1 A:ILE141 3.7 9.7 1.0 CG1 A:VAL83 3.8 12.1 1.0 SD A:MET78 4.0 16.4 1.0 CD2 A:LEU74 4.0 13.7 1.0 CG A:MET78 4.1 13.2 1.0 C4 A:BAX401 4.4 13.0 1.0 CG2 A:ILE141 4.5 8.5 1.0 C2 A:BAX401 4.7 17.3 1.0 CB A:ILE141 4.8 12.2 1.0 CG A:LEU74 4.9 15.0 1.0 CD1 A:LEU74 5.0 13.9 1.0

Fluorine binding site 3 out of 3 in the Human P38 Map Kinase in Complex with Sorafenib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human P38 Map Kinase in Complex with Sorafenib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:18.8 occ:1.00 F10 A:BAX401 0.0 18.8 1.0 C7 A:BAX401 1.3 16.5 1.0 F8 A:BAX401 2.1 16.3 1.0 F9 A:BAX401 2.2 16.5 1.0 C6 A:BAX401 2.4 17.6 1.0 C5 A:BAX401 3.1 15.7 1.0 CL11 A:BAX401 3.1 18.7 1.0 ND1 A:HIS148 3.3 15.6 1.0 CD1 A:ILE141 3.4 13.2 1.0 CG2 A:ILE166 3.4 11.5 1.0 C1 A:BAX401 3.5 14.9 1.0 CE1 A:HIS148 3.7 14.0 1.0 C A:LEU167 4.0 15.0 1.0 CA A:LEU167 4.0 13.7 1.0 O A:LEU167 4.1 14.8 1.0 N A:LEU167 4.2 12.4 1.0 O A:ILE166 4.2 11.1 1.0 C A:ILE166 4.2 13.0 1.0 CB A:ILE166 4.4 12.1 1.0 C4 A:BAX401 4.4 13.0 1.0 CG1 A:ILE141 4.5 9.7 1.0 CG A:HIS148 4.5 13.2 1.0 N A:ASP168 4.5 16.0 1.0 CG1 A:VAL83 4.6 12.1 1.0 C2 A:BAX401 4.7 17.3 1.0 CA A:ILE166 5.0 11.7 1.0 NE2 A:HIS148 5.0 15.4 1.0

J.R.Simard, M.Getlik, C.Grutter, V.Pawar, S.Wulfert, M.Rabiller, D.Rauh. Development of A Fluorescent-Tagged Kinase Assay System For the Detection and Characterization of Allosteric Kinase Inhibitors. J.Am.Chem.Soc. V. 131 13286 2009.
ISSN: ISSN 0002-7863
PubMed: 19572644
DOI: 10.1021/JA902010P