Fluorine in PDB 7feh: Crystal Structure of Human DDR1 in Complex with CH5541127

All present enzymatic activity of Crystal Structure of Human DDR1 in Complex with CH5541127:
2.7.10.1;

The structure of Crystal Structure of Human DDR1 in Complex with CH5541127, PDB code: 7feh was solved by T.A.Fukami, S.Kadono, T.Matsuura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.78 / 1.61
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.39, 61.7, 63.11, 90, 106.22, 90
R / Rfree (%)	16.6 / 20.6

The structure of Crystal Structure of Human DDR1 in Complex with CH5541127 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human DDR1 in Complex with CH5541127 (pdb code 7feh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human DDR1 in Complex with CH5541127, PDB code: 7feh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human DDR1 in Complex with CH5541127


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 Human DDR1 in Complex with CH5541127 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:27.0 occ:1.00 F14 A:3UI1001 0.0 27.0 1.0 C13 A:3UI1001 1.3 28.1 1.0 F15 A:3UI1001 2.0 26.3 1.0 F16 A:3UI1001 2.2 24.2 1.0 O12 A:3UI1001 2.2 23.6 1.0 C11 A:3UI1001 3.5 18.2 1.0 CD1 A:LEU679 3.7 25.3 1.0 CD1 A:LEU757 3.8 16.4 1.0 CE2 A:PHE762 3.9 23.6 1.0 CG2 A:ILE684 3.9 15.0 1.0 CD2 A:LEU757 4.0 15.4 1.0 CD2 A:HIS764 4.0 15.5 1.0 C17 A:3UI1001 4.3 20.2 1.0 C10 A:3UI1001 4.3 23.4 1.0 CZ A:PHE762 4.3 24.9 1.0 CG A:LEU757 4.5 17.2 1.0 O A:ILE782 4.5 16.7 1.0 NE2 A:HIS764 4.6 15.1 1.0 CD1 A:ILE684 4.7 15.7 1.0 CD2 A:PHE762 4.7 20.2 1.0 CG2 A:ILE782 4.7 14.9 1.0 C A:ILE782 5.0 16.0 1.0 CG2 A:ILE685 5.0 17.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human DDR1 in Complex with CH5541127


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 Human DDR1 in Complex with CH5541127 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:26.3 occ:1.00 F15 A:3UI1001 0.0 26.3 1.0 C13 A:3UI1001 1.2 28.1 1.0 F16 A:3UI1001 2.0 24.2 1.0 F14 A:3UI1001 2.0 27.0 1.0 O12 A:3UI1001 2.1 23.6 1.0 C11 A:3UI1001 2.7 18.2 1.0 C10 A:3UI1001 3.0 23.4 1.0 O A:HOH1203 3.1 23.4 1.0 CD2 A:HIS764 3.3 15.5 1.0 CE2 A:PHE762 3.5 23.6 1.0 NE2 A:HIS764 3.6 15.1 1.0 CZ A:PHE762 3.6 24.9 1.0 C17 A:3UI1001 3.7 20.2 1.0 CB A:ASP784 4.1 14.7 1.0 CG A:HIS764 4.1 15.9 1.0 C8 A:3UI1001 4.2 22.3 1.0 O A:ALA783 4.4 15.4 1.0 CE1 A:HIS764 4.4 16.9 1.0 C A:ALA783 4.7 14.4 1.0 CD2 A:PHE762 4.7 20.2 1.0 OD2 A:ASP784 4.7 18.8 1.0 C18 A:3UI1001 4.7 16.1 1.0 ND1 A:HIS764 4.8 16.1 1.0 CE1 A:PHE762 4.8 33.8 1.0 CD1 A:LEU679 4.8 25.3 1.0 CG A:ASP784 4.9 18.4 1.0 CD1 A:LEU757 4.9 16.4 1.0 C9 A:3UI1001 4.9 19.9 1.0 CB A:HIS764 4.9 16.1 1.0 CA A:HIS764 5.0 15.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human DDR1 in Complex with CH5541127


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human DDR1 in Complex with CH5541127 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:24.2 occ:1.00 F16 A:3UI1001 0.0 24.2 1.0 C13 A:3UI1001 1.3 28.1 1.0 F15 A:3UI1001 2.0 26.3 1.0 F14 A:3UI1001 2.2 27.0 1.0 O12 A:3UI1001 2.3 23.6 1.0 C11 A:3UI1001 2.8 18.2 1.0 C17 A:3UI1001 3.1 20.2 1.0 C A:ALA783 3.1 14.4 1.0 O A:ALA783 3.1 15.4 1.0 CA A:ALA783 3.2 13.0 1.0 NE2 A:HIS764 3.5 15.1 1.0 CD2 A:HIS764 3.7 15.5 1.0 N A:ASP784 3.7 14.5 1.0 N A:ALA783 3.7 14.1 1.0 O A:ILE782 3.8 16.7 1.0 C10 A:3UI1001 3.8 23.4 1.0 CB A:ASP784 3.9 14.7 1.0 C A:ILE782 3.9 16.0 1.0 CG2 A:ILE782 4.1 14.9 1.0 C18 A:3UI1001 4.3 16.1 1.0 CG2 A:ILE685 4.3 17.3 1.0 CA A:ASP784 4.3 12.6 1.0 CE1 A:HIS764 4.6 16.9 1.0 CB A:ALA783 4.6 13.8 1.0 O A:HOH1203 4.7 23.4 1.0 C8 A:3UI1001 4.9 22.3 1.0 CB A:ILE782 4.9 12.8 1.0 CG A:HIS764 4.9 15.9 1.0 O20 A:3UI1001 4.9 17.6 1.0 CG2 A:ILE684 5.0 15.0 1.0 C9 A:3UI1001 5.0 19.9 1.0

T.A.Fukami, S.Kadono, T.Matsuura. Novel Potent and Highly Selective DDR1 Inhibitors From Structure-Guided Drug Design To Be Published.