Fluorine in PDB 3dzq: Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3

All present enzymatic activity of Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3:
2.7.10.1;

The structure of Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3, PDB code: 3dzq was solved by J.R.Walker, F.Syeda, N.Gray, W.Mansoor, F.Mackenzie, C.Bountra, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, A.Bochkarev, S.Dhe-Paganon, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.80 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.400, 38.093, 75.983, 90.00, 101.75, 90.00
R / Rfree (%)	16.1 / 19.3

The binding sites of Fluorine atom in the Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3 (pdb code 3dzq). 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 EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3, PDB code: 3dzq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:33.6 occ:1.00 F1F A:IFC1001 0.0 33.6 1.0 C2H A:IFC1001 1.3 29.4 1.0 F1E A:IFC1001 1.9 33.3 1.0 F1G A:IFC1001 2.1 30.1 1.0 C2D A:IFC1001 2.4 21.7 1.0 C1P A:IFC1001 3.0 23.0 1.0 CD2 A:HIS744 3.4 13.8 1.0 C1O A:IFC1001 3.4 23.3 1.0 NE2 A:HIS744 3.6 13.3 1.0 CE2 A:TYR742 3.7 19.0 1.0 O A:HOH1047 3.9 23.6 1.0 O A:SER763 3.9 15.2 0.5 O A:SER763 4.1 14.9 0.5 CD1 A:LEU737 4.1 16.3 1.0 CG1 A:VAL762 4.2 14.5 1.0 OH A:TYR742 4.2 21.2 1.0 CZ A:TYR742 4.3 21.7 1.0 C2C A:IFC1001 4.3 24.7 1.0 CB A:ASP764 4.3 18.4 1.0 C A:SER763 4.3 14.6 0.5 C A:SER763 4.4 13.9 0.5 CG A:HIS744 4.4 14.2 1.0 C2B A:IFC1001 4.6 22.4 1.0 CD2 A:TYR742 4.6 16.1 1.0 CE1 A:HIS744 4.7 16.7 1.0 CA A:SER763 4.8 12.6 0.5 CD2 A:LEU737 4.8 16.4 1.0 CA A:SER763 4.8 13.7 0.5 N A:ASP764 4.9 15.9 1.0 O A:VAL762 4.9 12.2 1.0 C1M A:IFC1001 5.0 24.8 1.0 N A:SER763 5.0 11.6 0.5

Fluorine binding site 2 out of 3 in the Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:30.1 occ:1.00 F1G A:IFC1001 0.0 30.1 1.0 C2H A:IFC1001 1.3 29.4 1.0 F1F A:IFC1001 2.1 33.6 1.0 F1E A:IFC1001 2.1 33.3 1.0 C2D A:IFC1001 2.3 21.7 1.0 C1O A:IFC1001 2.7 23.3 1.0 O A:VAL762 3.5 12.2 1.0 C1P A:IFC1001 3.6 23.0 1.0 CG2 A:ILE682 3.7 13.1 1.0 C A:VAL762 4.1 12.5 1.0 C2B A:IFC1001 4.1 22.4 1.0 CG2 A:ILE683 4.2 17.5 1.0 CA A:SER763 4.2 12.6 0.5 CA A:SER763 4.2 13.7 0.5 CG1 A:VAL762 4.3 14.5 1.0 C A:SER763 4.4 14.6 0.5 N A:SER763 4.4 11.6 0.5 O A:SER763 4.4 15.2 0.5 C A:SER763 4.4 13.9 0.5 N A:SER763 4.4 12.1 0.5 O A:SER763 4.6 14.9 0.5 CD1 A:LEU737 4.7 16.3 1.0 CD2 A:PHE677 4.7 19.9 1.0 C2C A:IFC1001 4.8 24.7 1.0 CB A:VAL762 4.8 12.3 1.0 CD2 A:LEU737 4.9 16.4 1.0 N A:ASP764 4.9 15.9 1.0 O1C A:IFC1001 4.9 25.3 1.0 C1M A:IFC1001 5.0 24.8 1.0 N A:ILE683 5.0 12.5 1.0

Fluorine binding site 3 out of 3 in the Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human EPHA3 Kinase Domain in Complex with Inhibitor Awl-II-38.3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:33.3 occ:1.00 F1E A:IFC1001 0.0 33.3 1.0 C2H A:IFC1001 1.3 29.4 1.0 F1F A:IFC1001 1.9 33.6 1.0 F1G A:IFC1001 2.1 30.1 1.0 C2D A:IFC1001 2.4 21.7 1.0 C1P A:IFC1001 2.9 23.0 1.0 CE2 A:PHE677 3.5 17.1 1.0 C1O A:IFC1001 3.6 23.3 1.0 CD2 A:PHE677 3.6 19.9 1.0 CE2 A:TYR742 3.7 19.0 1.0 CZ A:TYR742 4.0 21.7 1.0 OH A:TYR742 4.1 21.2 1.0 CD2 A:LEU737 4.2 16.4 1.0 CG2 A:ILE673 4.2 22.4 1.0 C2C A:IFC1001 4.3 24.7 1.0 CD2 A:TYR742 4.3 16.1 1.0 CD1 A:LEU737 4.5 16.3 1.0 CE1 A:TYR742 4.7 19.3 1.0 C2B A:IFC1001 4.8 22.4 1.0 CZ A:PHE677 4.8 18.2 1.0 CG2 A:ILE682 4.8 13.1 1.0 CG A:PHE677 4.9 17.3 1.0 O A:HOH1047 4.9 23.6 1.0 CA A:MET674 4.9 19.1 1.0

J.R.Walker, F.Syeda, N.Gray, W.Mansoor, F.Mackenzie, C.Bountra, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, A.Bochkarev, S.Dhe-Paganon. Kinase Domain of Human Ephrin Type-A Receptor 3 (EPHA3) in Complex with Alw-II-38-3. To Be Published.