Fluorine in PDB 8d3j: Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine

The structure of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine, PDB code: 8d3j was solved by C.A.Brosey, J.A.Tainer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.44 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.466, 115.32, 123.974, 90, 90, 90
R / Rfree (%)	19.2 / 21.4

The binding sites of Fluorine atom in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine (pdb code 8d3j). 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 Human Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine, PDB code: 8d3j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine


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 Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F703 b:51.1 occ:1.00 F08 A:QEF703 0.0 51.1 1.0 C07 A:QEF703 1.4 48.7 1.0 C09 A:QEF703 2.3 44.9 1.0 C06 A:QEF703 2.3 46.2 1.0 HA A:LEU311 2.4 59.5 1.0 HG A:SER176 2.5 53.3 1.0 H091 A:QEF703 2.5 53.9 1.0 H061 A:QEF703 2.5 55.5 1.0 HD13 A:LEU311 2.6 57.6 1.0 HD12 A:LEU311 2.8 57.6 1.0 H6 A:FAD702 3.0 44.0 1.0 C6 A:FAD702 3.1 36.7 1.0 CD1 A:LEU311 3.1 48.0 1.0 HB2 A:LEU311 3.1 56.8 1.0 CA A:LEU311 3.2 49.6 1.0 OG A:SER176 3.3 44.4 1.0 OE1 A:GLU314 3.3 52.1 1.0 CB A:LEU311 3.5 47.3 1.0 HB3 A:SER176 3.6 56.3 1.0 C5X A:FAD702 3.6 36.9 1.0 C10 A:QEF703 3.6 46.6 1.0 C05 A:QEF703 3.6 38.9 1.0 C7 A:FAD702 3.6 39.9 1.0 HM72 A:FAD702 3.7 47.4 1.0 N A:LEU311 3.7 44.9 1.0 CB A:SER176 3.8 46.9 1.0 HB2 A:SER176 3.8 56.3 1.0 N5 A:FAD702 3.9 41.0 1.0 HB2 A:GLU314 3.9 48.1 1.0 HD11 A:LEU311 3.9 57.6 1.0 CG A:LEU311 3.9 51.5 1.0 C7M A:FAD702 4.0 39.5 1.0 H A:LEU311 4.1 53.8 1.0 C04 A:QEF703 4.1 41.5 1.0 CD A:GLU314 4.2 51.6 1.0 C A:PHE310 4.2 43.5 1.0 HB3 A:PHE310 4.2 60.5 1.0 H051 A:QEF703 4.3 46.6 1.0 O A:PHE310 4.4 40.5 1.0 C9A A:FAD702 4.4 38.5 1.0 HB2 A:PHE310 4.4 60.5 1.0 C8 A:FAD702 4.4 38.7 1.0 C A:LEU311 4.5 46.8 1.0 HB3 A:LEU311 4.5 56.8 1.0 HM73 A:FAD702 4.5 47.4 1.0 HG A:LEU311 4.6 61.8 1.0 HZ3 A:LYS177 4.6 60.3 1.0 O A:LEU311 4.6 43.0 1.0 CB A:GLU314 4.7 40.1 1.0 HZ1 A:LYS177 4.7 60.3 1.0 C11 A:QEF703 4.7 42.4 1.0 H122 A:QEF703 4.8 44.5 1.0 CB A:PHE310 4.8 50.4 1.0 HD22 A:LEU311 4.8 58.0 1.0 C9 A:FAD702 4.8 38.8 1.0 C4X A:FAD702 4.8 38.8 1.0 HB3 A:GLU314 4.8 48.1 1.0 OE2 A:GLU314 4.9 47.1 1.0 CG A:GLU314 4.9 49.0 1.0 HM71 A:FAD702 4.9 47.4 1.0 HG3 A:GLU314 4.9 58.8 1.0 CD2 A:LEU311 5.0 48.3 1.0 NZ A:LYS177 5.0 50.2 1.0 N12 A:QEF703 5.0 37.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine


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 Apoptosis-Inducing Factor (Aif) Complexed with 6-Fluoro-2-Methylquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F702 b:45.9 occ:1.00 F08 B:QEF702 0.0 45.9 1.0 C07 B:QEF702 1.4 44.4 1.0 C09 B:QEF702 2.3 44.2 1.0 C06 B:QEF702 2.3 42.6 1.0 HA B:LEU311 2.5 54.2 1.0 H091 B:QEF702 2.5 53.0 1.0 H061 B:QEF702 2.5 51.2 1.0 HD13 B:LEU311 2.5 51.5 1.0 HD12 B:LEU311 2.8 51.5 1.0 H6 B:FAD701 3.0 43.0 1.0 CD1 B:LEU311 3.1 43.0 1.0 HB2 B:LEU311 3.1 54.2 1.0 C6 B:FAD701 3.2 35.8 1.0 OG B:SER176 3.2 41.7 1.0 CA B:LEU311 3.3 45.2 1.0 HM72 B:FAD701 3.4 54.7 1.0 HB3 B:SER176 3.4 52.7 1.0 C7 B:FAD701 3.5 36.6 1.0 OE1 B:GLU314 3.5 48.9 1.0 CB B:LEU311 3.6 45.2 1.0 C10 B:QEF702 3.6 45.5 1.0 C05 B:QEF702 3.6 42.7 1.0 CB B:SER176 3.7 43.9 1.0 HB2 B:SER176 3.7 52.7 1.0 HG B:SER176 3.7 50.1 1.0 C5X B:FAD701 3.8 40.1 1.0 N B:LEU311 3.8 41.6 1.0 C7M B:FAD701 3.8 45.6 1.0 HD11 B:LEU311 3.9 51.5 1.0 CG B:LEU311 3.9 50.4 1.0 HB2 B:GLU314 4.0 49.9 1.0 H B:LEU311 4.1 49.9 1.0 C04 B:QEF702 4.1 41.6 1.0 N5 B:FAD701 4.2 40.0 1.0 C B:PHE310 4.3 42.2 1.0 HB3 B:PHE310 4.3 54.2 1.0 H051 B:QEF702 4.3 51.2 1.0 HM73 B:FAD701 4.4 54.7 1.0 C8 B:FAD701 4.4 39.0 1.0 CD B:GLU314 4.4 50.9 1.0 O B:PHE310 4.4 40.2 1.0 HB2 B:PHE310 4.5 54.2 1.0 HB3 B:LEU311 4.5 54.2 1.0 C B:LEU311 4.5 43.2 1.0 C9A B:FAD701 4.5 39.5 1.0 HG B:LEU311 4.6 60.5 1.0 HM71 B:FAD701 4.6 54.7 1.0 O B:LEU311 4.7 42.5 1.0 HD22 B:LEU311 4.7 54.8 1.0 C11 B:QEF702 4.7 44.6 1.0 H122 B:QEF702 4.8 47.7 1.0 HZ2 B:LYS177 4.8 55.6 1.0 CB B:GLU314 4.8 41.6 1.0 CB B:PHE310 4.8 45.2 1.0 C9 B:FAD701 4.8 41.6 1.0 HZ3 B:LYS177 4.9 55.6 1.0 CD2 B:LEU311 4.9 45.7 1.0 HB3 B:GLU314 5.0 49.9 1.0 HG B:LEU315 5.0 51.1 1.0 N12 B:QEF702 5.0 39.8 1.0

C.A.Brosey, T.Link, R.Shen, D.Moiani, K.Burnett, G.Hura, D.E.Jones, J.A.Tainer. Integrating Early Structural Selection Into Chemical Library Screening For Drug Discovery with High-Throughput Small-Angle X-Ray Scattering (Saxs) To Be Published.