Fluorine in PDB 4x3j: Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key

All present enzymatic activity of Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key:
2.7.10.1;

The structure of Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key, PDB code: 4x3j was solved by P.Czodrowski, G.Hoelzemann, G.Barnickel, H.Greiner, D.Musil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.46 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.456, 62.456, 178.450, 90.00, 90.00, 90.00
R / Rfree (%)	25.5 / 29.3

The binding sites of Fluorine atom in the Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key (pdb code 4x3j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key, PDB code: 4x3j:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:85.4 occ:1.00 F28 A:3WR1201 0.0 85.4 1.0 C25 A:3WR1201 1.3 84.8 1.0 C27 A:3WR1201 2.4 84.1 1.0 C23 A:3WR1201 2.4 83.3 1.0 N21 A:3WR1201 2.7 83.0 1.0 CB A:GLU872 2.9 89.5 1.0 O A:ASP982 3.5 72.7 1.0 OE2 A:GLU872 3.5 86.8 1.0 CD A:GLU872 3.6 0.5 1.0 C29 A:3WR1201 3.6 83.5 1.0 C24 A:3WR1201 3.6 81.8 1.0 CG A:GLU872 3.8 97.9 1.0 C20 A:3WR1201 3.9 80.2 1.0 CA A:GLU872 4.1 89.2 1.0 OE1 A:GLU872 4.1 0.8 1.0 C26 A:3WR1201 4.1 81.7 1.0 CB A:ASP982 4.4 67.7 1.0 C A:ASP982 4.5 71.6 1.0 O22 A:3WR1201 4.6 75.8 1.0 N19 A:3WR1201 4.7 81.1 1.0 CG A:ASP982 4.9 81.7 1.0 N A:GLU872 4.9 91.6 1.0 CA A:ASP982 4.9 65.4 1.0 OD2 A:ASP982 5.0 86.7 1.0

Fluorine binding site 2 out of 4 in the Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:78.7 occ:1.00 F31 A:3WR1201 0.0 78.7 1.0 C30 A:3WR1201 1.4 79.5 1.0 F33 A:3WR1201 2.3 80.2 1.0 F32 A:3WR1201 2.3 78.9 1.0 C26 A:3WR1201 2.4 81.7 1.0 C24 A:3WR1201 2.8 81.8 1.0 C29 A:3WR1201 3.6 83.5 1.0 CG2 A:ILE885 3.7 60.9 1.0 O A:ILE980 4.0 61.7 1.0 C23 A:3WR1201 4.2 83.3 1.0 CD2 A:LEU876 4.2 94.3 1.0 CG1 A:VAL875 4.3 86.9 1.0 CD1 A:LEU879 4.5 0.5 1.0 CA A:ALA981 4.6 61.4 1.0 C A:ILE980 4.6 61.4 1.0 CG2 A:ILE980 4.6 53.2 1.0 CG2 A:ILE886 4.7 67.6 1.0 C27 A:3WR1201 4.7 84.1 1.0 O A:ILE886 4.7 69.2 1.0 N A:ALA981 4.9 59.7 1.0 CB A:ILE885 4.9 59.1 1.0 C A:ALA981 4.9 66.7 1.0 C25 A:3WR1201 4.9 84.8 1.0 CG1 A:ILE885 4.9 58.7 1.0 O22 A:3WR1201 5.0 75.8 1.0 N A:ILE886 5.0 60.9 1.0

Fluorine binding site 3 out of 4 in the Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:78.9 occ:1.00 F32 A:3WR1201 0.0 78.9 1.0 C30 A:3WR1201 1.4 79.5 1.0 F33 A:3WR1201 2.2 80.2 1.0 F31 A:3WR1201 2.3 78.7 1.0 C26 A:3WR1201 2.4 81.7 1.0 C29 A:3WR1201 2.8 83.5 1.0 CE1 A:PHE960 3.4 73.1 1.0 C24 A:3WR1201 3.7 81.8 1.0 CZ A:PHE960 3.9 73.5 1.0 CD2 A:HIS962 3.9 63.4 1.0 CD1 A:LEU879 4.0 0.5 1.0 CD1 A:LEU955 4.0 63.2 1.0 C27 A:3WR1201 4.1 84.1 1.0 CG1 A:VAL875 4.2 86.9 1.0 CD1 A:PHE960 4.2 72.3 1.0 O A:HOH1315 4.4 59.4 1.0 NE2 A:HIS962 4.4 63.8 1.0 CG2 A:ILE980 4.6 53.2 1.0 CD2 A:LEU955 4.7 65.7 1.0 C23 A:3WR1201 4.8 83.3 1.0 CG A:HIS962 4.9 61.4 1.0 CE2 A:PHE960 4.9 76.4 1.0 C25 A:3WR1201 5.0 84.8 1.0

Fluorine binding site 4 out of 4 in the Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:80.2 occ:1.00 F33 A:3WR1201 0.0 80.2 1.0 C30 A:3WR1201 1.4 79.5 1.0 F32 A:3WR1201 2.2 78.9 1.0 F31 A:3WR1201 2.3 78.7 1.0 C26 A:3WR1201 2.3 81.7 1.0 C24 A:3WR1201 3.0 81.8 1.0 C29 A:3WR1201 3.3 83.5 1.0 NE2 A:HIS962 3.3 63.8 1.0 C A:ALA981 3.3 66.7 1.0 O A:ALA981 3.3 65.6 1.0 CG2 A:ILE980 3.4 53.2 1.0 CA A:ALA981 3.5 61.4 1.0 CD2 A:HIS962 3.5 63.4 1.0 N A:ALA981 3.7 59.7 1.0 N A:ASP982 3.8 64.6 1.0 C A:ILE980 3.9 61.4 1.0 O A:ILE980 4.0 61.7 1.0 CB A:ASP982 4.0 67.7 1.0 C23 A:3WR1201 4.3 83.3 1.0 CE1 A:HIS962 4.4 63.5 1.0 C27 A:3WR1201 4.4 84.1 1.0 CA A:ASP982 4.5 65.4 1.0 CB A:ILE980 4.6 55.3 1.0 CG A:HIS962 4.7 61.4 1.0 O22 A:3WR1201 4.7 75.8 1.0 C25 A:3WR1201 4.8 84.8 1.0 CA A:ILE980 4.8 53.9 1.0 O A:HOH1315 4.9 59.4 1.0 CB A:ALA981 4.9 62.8 1.0

P.Czodrowski, G.Holzemann, G.Barnickel, H.Greiner, D.Musil. Selection of Fragments For Kinase Inhibitor Design: Decoration Is Key. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25437144
DOI: 10.1021/JM501597J