Fluorine in PDB 8fii: Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1)

All present enzymatic activity of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1):
3.5.4.38;

The structure of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1), PDB code: 8fii was solved by S.Harjes, G.B.Jameson, E.Harjes, V.V.Filichev, H.M.Kurup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.35 / 2.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.323, 57.197, 91.422, 90, 99.37, 90
R / Rfree (%)	25.1 / 31

The structure of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1) also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1) (pdb code 8fii). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1), PDB code: 8fii:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1) within 5.0Å range: probe atom residue distance (Å) B Occ E:F0 b:42.9 occ:1.00 F5 E:UFP0 0.0 42.9 1.0 C5 E:UFP0 1.3 41.6 1.0 CD2 B:TYR130 2.2 62.8 1.0 C6 E:UFP0 2.3 40.5 1.0 C4 E:UFP0 2.4 42.4 1.0 CE2 B:TYR130 2.7 63.0 1.0 O4 E:UFP0 2.8 42.1 1.0 CG B:TYR130 2.8 60.4 1.0 CB B:TYR130 3.4 58.6 1.0 O B:SER99 3.4 46.7 1.0 CZ B:TYR130 3.5 61.6 1.0 CD1 B:TYR130 3.6 60.6 1.0 N1 E:UFP0 3.6 40.1 1.0 N3 E:UFP0 3.7 42.5 1.0 CB B:TRP98 3.8 39.4 1.0 CE1 B:TYR130 3.9 61.4 1.0 C2 E:UFP0 4.1 41.9 1.0 N B:CYS101 4.3 61.4 1.0 CB B:CYS101 4.3 62.4 1.0 CG B:TRP98 4.4 39.5 1.0 OH B:TYR130 4.5 59.5 1.0 C B:SER99 4.5 45.2 1.0 C B:PRO100 4.6 58.9 1.0 CA B:CYS101 4.7 59.9 1.0 C1' E:UFP0 4.8 39.1 1.0 CA B:TYR130 4.9 57.1 1.0 O4' E:UFP0 4.9 38.3 1.0 CA B:PRO100 4.9 51.6 1.0 ZN B:ZN205 4.9 61.2 1.0 C B:TRP98 4.9 39.8 1.0 CD1 B:TRP98 5.0 40.1 1.0 CA B:TRP98 5.0 39.4 1.0

Fluorine binding site 2 out of 2 in the Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 1) within 5.0Å range: probe atom residue distance (Å) B Occ F:F0 b:56.7 occ:1.00 F5 F:UFP0 0.0 56.7 1.0 C5 F:UFP0 1.3 51.3 1.0 C6 F:UFP0 2.3 48.6 1.0 C4 F:UFP0 2.4 52.0 1.0 CD2 A:TYR130 2.5 43.1 1.0 O4 F:UFP0 2.8 49.5 1.0 CG A:TYR130 2.8 42.9 1.0 CE2 A:TYR130 2.9 43.5 1.0 CD1 A:TYR130 3.3 41.8 1.0 CZ A:TYR130 3.4 43.9 1.0 CB A:TYR130 3.4 43.7 1.0 CE1 A:TYR130 3.6 43.3 1.0 O A:SER99 3.6 39.5 1.0 N1 F:UFP0 3.6 46.9 1.0 N3 F:UFP0 3.7 52.2 1.0 CB A:TRP98 4.0 42.3 1.0 CB A:CYS101 4.0 56.0 1.0 C2 F:UFP0 4.1 50.8 1.0 N A:CYS101 4.2 55.5 1.0 OH A:TYR130 4.3 42.9 1.0 CA A:CYS101 4.5 55.2 1.0 ZN A:ZN204 4.5 63.2 1.0 CE1 A:HIS70 4.5 60.6 1.0 CG A:TRP98 4.6 42.8 1.0 C A:PRO100 4.6 52.6 1.0 ND1 A:HIS70 4.7 58.7 1.0 C A:SER99 4.7 41.7 1.0 C1' F:UFP0 4.8 45.4 1.0 O4' F:UFP0 4.9 45.8 1.0 CA A:TYR130 4.9 44.9 1.0 OE2 A:GLU72 5.0 75.5 1.0 CA A:PRO100 5.0 46.9 1.0

S.Harjes, H.M.Kurup, V.Filichev, E.Harjes, G.B.Jameson. Dna-Based Inhibitors Restrict Mutagenic Activity of APOBEC3 in Cells To Be Published.