Fluorine in PDB 8d3e: Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Fluoroquinolin-4-Amine

The structure of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Fluoroquinolin-4-Amine, PDB code: 8d3e 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)	29.34 / 2.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.786, 114.33, 120.066, 90, 90, 90
R / Rfree (%)	18 / 21.2

The structure of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Fluoroquinolin-4-Amine also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Fluoroquinolin-4-Amine (pdb code 8d3e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Fluoroquinolin-4-Amine, PDB code: 8d3e:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Fluoroquinolin-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) W196A Mutant Complexed with 6-Fluoroquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:67.7 occ:1.00 F10 A:QDI702 0.0 67.7 1.0 C09 A:QDI702 1.3 58.4 1.0 C11 A:QDI702 2.3 49.9 1.0 C08 A:QDI702 2.4 58.5 1.0 HB2 A:PHE482 2.4 54.3 1.0 H081 A:QDI702 2.5 70.2 1.0 H111 A:QDI702 2.5 59.9 1.0 HD2 A:HIS454 2.7 67.2 1.0 HD1 A:PHE482 2.8 67.4 1.0 CB A:PHE482 3.1 45.3 1.0 HB3 A:PHE482 3.1 54.3 1.0 CD2 A:HIS454 3.1 56.0 1.0 CD1 A:PHE482 3.2 56.2 1.0 CG A:PHE482 3.4 50.6 1.0 C07 A:QDI702 3.6 46.5 1.0 C12 A:QDI702 3.6 45.0 1.0 NE2 A:HIS454 3.7 66.5 1.0 CG A:HIS454 3.8 47.0 1.0 O2 A:FAD701 3.8 33.8 1.0 HA A:HIS454 3.8 49.5 1.0 HE2 A:HIS454 3.9 79.8 1.0 HB3 A:HIS454 4.1 53.4 1.0 C2 A:FAD701 4.1 37.7 1.0 O A:HOH869 4.1 58.9 1.0 C06 A:QDI702 4.1 44.2 1.0 HD2 A:PHE310 4.2 60.0 1.0 CE1 A:PHE482 4.2 58.6 1.0 H A:TRP483 4.3 46.8 1.0 CB A:HIS454 4.4 44.4 1.0 CA A:PHE482 4.5 41.3 1.0 N1 A:FAD701 4.5 40.1 1.0 CD2 A:PHE482 4.5 64.2 1.0 H071 A:QDI702 4.5 55.9 1.0 HE1 A:PHE482 4.5 70.4 1.0 CA A:HIS454 4.5 41.2 1.0 O A:GLU453 4.6 47.6 1.0 CD2 A:PHE310 4.6 50.0 1.0 HA A:PHE482 4.6 49.6 1.0 CE1 A:HIS454 4.6 91.7 1.0 ND1 A:HIS454 4.7 52.6 1.0 HE2 A:PHE310 4.7 66.5 1.0 N3 A:FAD701 4.7 37.0 1.0 N A:TRP483 4.8 39.0 1.0 O A:TRP483 4.8 40.4 1.0 H011 A:QDI702 4.8 53.8 1.0 HN3 A:FAD701 4.8 44.5 1.0 C02 A:QDI702 4.9 50.6 1.0 CE2 A:PHE310 4.9 55.4 1.0 HD2 A:PHE482 4.9 77.1 1.0 C A:PHE482 5.0 38.1 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.