Fluorine in PDB 8fij: Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 2)

All present enzymatic activity of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 2):
3.5.4.38;

The structure of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 2), PDB code: 8fij 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)	48.29 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.943, 56.365, 90.113, 90, 104.99, 90
R / Rfree (%)	25.8 / 31.8

The structure of Wild Type APOBEC3A in Complex with Tt(Fdz)-Hairpin Inhibitor (Crystal Form 2) 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 2) (pdb code 8fij). 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 2), PDB code: 8fij:
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 2)


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 2) within 5.0Å range: probe atom residue distance (Å) B Occ D:F0 b:62.3 occ:1.00 F5 D:UFP0 0.0 62.3 1.0 C5 D:UFP0 1.3 63.4 1.0 C6 D:UFP0 2.3 61.8 1.0 C4 D:UFP0 2.5 65.7 1.0 CD2 A:TYR130 2.8 62.5 1.0 CG A:TYR130 2.9 60.3 1.0 O4 D:UFP0 3.0 66.3 1.0 CE2 A:TYR130 3.2 64.5 1.0 CD1 A:TYR130 3.3 60.7 1.0 CB A:TYR130 3.4 58.2 1.0 O A:SER99 3.5 54.0 1.0 N1 D:UFP0 3.6 59.1 1.0 CZ A:TYR130 3.7 63.4 1.0 CE1 A:TYR130 3.7 61.5 1.0 N3 D:UFP0 3.7 64.8 1.0 CB A:TRP98 3.8 37.1 1.0 CB A:CYS101 4.1 52.9 1.0 C2 D:UFP0 4.2 60.2 1.0 N A:CYS101 4.2 52.4 1.0 CG A:TRP98 4.4 36.7 1.0 CA A:CYS101 4.6 53.4 1.0 OH A:TYR130 4.7 65.7 1.0 C A:SER99 4.7 49.5 1.0 C A:PRO100 4.8 52.1 1.0 C1' D:UFP0 4.8 58.1 1.0 O4' D:UFP0 4.8 57.6 1.0 CE1 A:HIS70 4.9 66.0 1.0 CD1 A:TRP98 4.9 35.9 1.0 ZN A:ZN201 4.9 60.8 1.0 CA A:TYR130 4.9 58.4 1.0 C A:TRP98 5.0 39.4 1.0 ND1 A:HIS70 5.0 64.7 1.0

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


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 2) within 5.0Å range: probe atom residue distance (Å) B Occ E:F0 b:68.2 occ:1.00 F5 E:UFP0 0.0 68.2 1.0 C5 E:UFP0 1.3 66.7 1.0 C6 E:UFP0 2.3 65.9 1.0 C4 E:UFP0 2.5 66.6 1.0 CD2 B:TYR130 2.6 51.1 1.0 O4 E:UFP0 2.9 66.2 1.0 CE2 B:TYR130 2.9 52.5 1.0 CG B:TYR130 3.0 50.0 1.0 CZ B:TYR130 3.5 52.0 1.0 CB B:CYS101 3.5 61.5 1.0 N1 E:UFP0 3.6 63.1 1.0 CD1 B:TYR130 3.6 47.7 1.0 CB B:TYR130 3.7 48.0 1.0 N3 E:UFP0 3.7 66.1 1.0 O B:SER99 3.8 45.5 1.0 CE1 B:TYR130 3.9 50.0 1.0 N B:CYS101 4.0 55.2 1.0 C2 E:UFP0 4.2 65.9 1.0 CA B:CYS101 4.2 57.3 1.0 CE1 B:HIS70 4.3 58.5 1.0 CB B:TRP98 4.4 39.8 1.0 OH B:TYR130 4.4 52.0 1.0 SG B:CYS101 4.5 63.0 1.0 ZN B:ZN201 4.5 63.1 1.0 ND1 B:HIS70 4.5 58.9 1.0 C B:PRO100 4.7 52.1 1.0 C1' E:UFP0 4.8 61.2 1.0 O4' E:UFP0 4.9 61.1 1.0 C B:SER99 5.0 45.8 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.