Fluorine in PDB 8d3k: Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 8-Fluoro-2-Methylquinolin-4-Amine

The structure of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 8-Fluoro-2-Methylquinolin-4-Amine, PDB code: 8d3k 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)	71.55 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.389, 115.024, 124.121, 90, 90, 90
R / Rfree (%)	18.9 / 22

The binding sites of Fluorine atom in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 8-Fluoro-2-Methylquinolin-4-Amine (pdb code 8d3k). 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 8-Fluoro-2-Methylquinolin-4-Amine, PDB code: 8d3k:
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 8-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 8-Fluoro-2-Methylquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:46.3 occ:0.80 F06 A:QC6701 0.0 46.3 0.8 C05 A:QC6701 1.4 42.6 0.8 C07 A:QC6701 2.3 44.0 0.8 C04 A:QC6701 2.5 43.0 0.8 H071 A:QC6701 2.6 52.8 0.8 N03 A:QC6701 2.9 43.9 0.8 H1'1 A:FAD703 3.6 45.3 1.0 HB2 A:LEU311 3.6 47.5 1.0 C08 A:QC6701 3.7 44.3 0.8 C10 A:QC6701 3.7 45.0 0.8 O2 A:SO4705 3.8 123.5 1.0 C9A A:FAD703 3.9 34.8 1.0 C9 A:FAD703 3.9 35.7 1.0 H9 A:FAD703 3.9 42.9 1.0 N10 A:FAD703 4.0 35.1 1.0 C1' A:FAD703 4.2 37.8 1.0 C09 A:QC6701 4.2 41.1 0.8 H1'2 A:FAD703 4.2 45.3 1.0 HB2 A:PHE310 4.2 59.0 1.0 C02 A:QC6701 4.3 46.7 0.8 O A:HOH820 4.3 44.1 1.0 HD22 A:LEU311 4.3 56.6 1.0 H081 A:QC6701 4.4 53.1 0.8 C5X A:FAD703 4.4 37.5 1.0 HD2 A:PHE310 4.5 76.4 1.0 C8 A:FAD703 4.5 35.3 1.0 O4 A:SO4705 4.5 59.1 1.0 H A:LEU311 4.5 53.7 1.0 CB A:LEU311 4.6 39.6 1.0 HD13 A:LEU311 4.6 53.8 1.0 C10 A:FAD703 4.7 33.4 1.0 S A:SO4705 4.8 71.6 1.0 C11 A:QC6701 4.9 45.6 0.8 HB3 A:LEU311 5.0 47.5 1.0 C6 A:FAD703 5.0 36.0 1.0 C7 A:FAD703 5.0 36.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 8-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 8-Fluoro-2-Methylquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:51.6 occ:1.00 F06 B:QC6701 0.0 51.6 1.0 C05 B:QC6701 1.4 43.2 1.0 C07 B:QC6701 2.4 42.1 1.0 C04 B:QC6701 2.5 41.2 1.0 H071 B:QC6701 2.6 50.6 1.0 O B:HOH874 2.8 46.8 1.0 N03 B:QC6701 2.9 45.5 1.0 O B:HOH832 3.1 48.3 1.0 H1'1 B:FAD702 3.5 43.3 1.0 O B:HOH878 3.6 40.7 1.0 C08 B:QC6701 3.7 43.6 1.0 C10 B:QC6701 3.7 45.9 1.0 H9 B:FAD702 3.8 42.8 1.0 C9 B:FAD702 3.9 35.7 1.0 H1'2 B:FAD702 3.9 43.3 1.0 C9A B:FAD702 4.0 35.6 1.0 C1' B:FAD702 4.0 36.1 1.0 N10 B:FAD702 4.0 37.5 1.0 O2 B:SO4703 4.0 71.0 1.0 C09 B:QC6701 4.2 43.4 1.0 C02 B:QC6701 4.3 44.2 1.0 HB2 B:LEU311 4.3 52.8 1.0 H081 B:QC6701 4.4 52.3 1.0 O B:HOH899 4.5 60.1 1.0 HB2 B:PHE310 4.5 58.4 1.0 C8 B:FAD702 4.6 32.9 1.0 HH12 B:ARG285 4.6 52.3 1.0 C5X B:FAD702 4.7 39.2 1.0 HD2 B:PHE310 4.7 65.5 1.0 C10 B:FAD702 4.8 39.8 1.0 O3 B:SO4703 4.8 56.2 1.0 C11 B:QC6701 4.9 45.4 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.