Fluorine in PDB 6mxy: Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351

The structure of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351, PDB code: 6mxy was solved by G.Cui, M.V.Botuyan, G.Mer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.48 / 1.62
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.570, 60.570, 138.220, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 21.3

The binding sites of Fluorine atom in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351 (pdb code 6mxy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351, PDB code: 6mxy:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1701 b:30.5 occ:1.00 F1 B:K6M1701 0.0 30.5 1.0 C7 B:K6M1701 1.2 91.4 1.0 F3 B:K6M1701 2.0 23.7 1.0 F2 B:K6M1701 2.1 20.1 1.0 C4 B:K6M1701 2.2 6.2 1.0 HD1 A:TYR1502 2.7 6.8 1.0 H4 B:K6M1701 2.8 9.1 1.0 C5 B:K6M1701 2.9 7.6 1.0 C3 B:K6M1701 3.3 9.3 1.0 CD1 A:TYR1502 3.4 5.9 1.0 HB2 B:ASP1521 3.5 7.6 1.0 H3 B:K6M1701 3.5 11.2 1.0 H21 B:K6M1701 3.5 15.2 1.0 HB3 A:TYR1502 3.5 6.8 1.0 HB3 B:ASP1521 3.7 7.6 1.0 O A:MET1584 3.8 6.5 1.0 O A:HOH1886 3.9 8.2 1.0 HE1 A:TYR1502 4.0 7.2 1.0 CB B:ASP1521 4.0 6.6 1.0 HB2 A:MET1584 4.0 10.9 1.0 CE1 A:TYR1502 4.1 6.0 1.0 H20 B:K6M1701 4.1 15.2 1.0 OD2 B:ASP1521 4.1 7.1 1.0 C6 B:K6M1701 4.2 23.8 1.0 CG A:TYR1502 4.2 5.9 1.0 C15 B:K6M1701 4.3 12.6 1.0 CB A:TYR1502 4.3 5.9 1.0 HB3 A:ASP1521 4.4 8.8 1.0 HG21 A:ILE1587 4.4 6.9 1.0 C2 B:K6M1701 4.5 12.2 1.0 HG22 A:ILE1587 4.5 6.9 1.0 HD11 A:LEU1547 4.6 9.1 1.0 HB2 A:ASP1520 4.6 8.3 1.0 CG B:ASP1521 4.6 6.9 1.0 H A:SER1503 4.7 6.8 1.0 HD12 A:LEU1547 4.7 9.1 1.0 H19 B:K6M1701 4.8 15.2 1.0 HE3 B:MET1584 4.8 18.2 1.0 H12 B:K6M1701 4.8 10.6 1.0 C A:MET1584 4.9 6.4 1.0 C1 B:K6M1701 4.9 18.5 1.0 CG2 A:ILE1587 4.9 5.8 1.0 HB2 A:TYR1502 4.9 6.8 1.0 H A:ASP1521 4.9 8.6 1.0 CB A:MET1584 5.0 9.1 1.0 HA A:TYR1502 5.0 6.7 1.0

Fluorine binding site 2 out of 3 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1701 b:20.1 occ:1.00 F2 B:K6M1701 0.0 20.1 1.0 C7 B:K6M1701 1.3 91.4 1.0 F3 B:K6M1701 2.0 23.7 1.0 F1 B:K6M1701 2.1 30.5 1.0 C4 B:K6M1701 2.4 6.2 1.0 H4 B:K6M1701 2.9 9.1 1.0 H20 B:K6M1701 2.9 15.2 1.0 C5 B:K6M1701 3.0 7.6 1.0 H A:ASP1521 3.0 8.6 1.0 H21 B:K6M1701 3.1 15.2 1.0 HB3 A:ASP1521 3.1 8.8 1.0 HB3 A:PHE1519 3.2 7.4 1.0 C15 B:K6M1701 3.4 12.6 1.0 C3 B:K6M1701 3.5 9.3 1.0 HB3 A:TYR1502 3.5 6.8 1.0 N A:ASP1521 3.6 7.4 1.0 H A:ASP1520 3.6 8.3 1.0 HB2 A:ASP1520 3.6 8.3 1.0 H3 B:K6M1701 3.7 11.2 1.0 CB A:ASP1521 3.8 7.6 1.0 H19 B:K6M1701 3.8 15.2 1.0 CG A:ASP1521 3.8 10.4 1.0 HD1 A:TYR1502 4.0 6.8 1.0 N A:ASP1520 4.0 7.2 1.0 OD1 A:ASP1521 4.1 7.5 1.0 CB A:PHE1519 4.1 6.4 1.0 OD2 A:ASP1521 4.2 10.1 1.0 CA A:ASP1521 4.3 7.5 1.0 C6 B:K6M1701 4.3 23.8 1.0 C A:ASP1520 4.3 7.3 1.0 O A:SER1503 4.3 6.0 1.0 HB2 A:MET1584 4.4 10.9 1.0 HB2 A:PHE1519 4.4 7.4 1.0 CB A:TYR1502 4.4 5.9 1.0 HD1 A:PHE1519 4.4 7.1 1.0 CB A:ASP1520 4.4 7.2 1.0 CA A:ASP1520 4.5 7.2 1.0 CD1 A:TYR1502 4.5 5.9 1.0 H12 B:K6M1701 4.6 10.6 1.0 HB2 A:ASP1521 4.6 8.8 1.0 C2 B:K6M1701 4.6 12.2 1.0 OD2 B:ASP1521 4.6 7.1 1.0 HB2 A:TYR1502 4.7 6.8 1.0 C12 B:K6M1701 4.7 27.8 1.0 C A:PHE1519 4.7 6.5 1.0 HA A:ASP1521 4.7 8.8 1.0 CG A:TYR1502 4.7 5.9 1.0 H5 B:K6M1701 4.7 14.5 1.0 N2 B:K6M1701 4.8 8.8 1.0 HB3 A:ASP1520 4.9 8.3 1.0 CG A:PHE1519 4.9 6.3 1.0 O A:HOH1886 4.9 8.2 1.0 CD1 A:PHE1519 4.9 6.2 1.0 C1 B:K6M1701 5.0 18.5 1.0 CA A:PHE1519 5.0 6.4 1.0 H A:SER1503 5.0 6.8 1.0

Fluorine binding site 3 out of 3 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1701 b:23.7 occ:1.00 F3 B:K6M1701 0.0 23.7 1.0 C7 B:K6M1701 1.3 91.4 1.0 F1 B:K6M1701 2.0 30.5 1.0 F2 B:K6M1701 2.0 20.1 1.0 C4 B:K6M1701 2.3 6.2 1.0 HB2 A:MET1584 2.4 10.9 1.0 H3 B:K6M1701 2.4 11.2 1.0 C3 B:K6M1701 2.7 9.3 1.0 HB2 A:ASP1520 2.8 8.3 1.0 CB A:MET1584 3.4 9.1 1.0 O A:MET1584 3.5 6.5 1.0 C5 B:K6M1701 3.6 7.6 1.0 CB A:ASP1520 3.7 7.2 1.0 HB3 A:MET1584 3.8 10.9 1.0 H4 B:K6M1701 3.9 9.1 1.0 H A:ASP1521 3.9 8.6 1.0 HB3 A:ASP1521 3.9 8.8 1.0 HB3 A:ASP1520 3.9 8.3 1.0 SD A:MET1584 3.9 17.8 1.0 HG3 A:MET1584 4.0 16.1 1.0 HA A:MET1584 4.0 7.7 1.0 CG A:MET1584 4.0 13.3 1.0 O A:HOH1886 4.0 8.2 1.0 H A:ASP1520 4.0 8.3 1.0 C2 B:K6M1701 4.1 12.2 1.0 N A:ASP1521 4.1 7.4 1.0 CA A:MET1584 4.1 6.7 1.0 HB3 A:SER1503 4.2 7.4 1.0 C A:MET1584 4.2 6.4 1.0 C A:ASP1520 4.3 7.3 1.0 HB3 A:TYR1502 4.4 6.8 1.0 CA A:ASP1520 4.4 7.2 1.0 HD1 A:TYR1502 4.4 6.8 1.0 N A:ASP1520 4.5 7.2 1.0 O A:SER1503 4.6 6.0 1.0 HE3 B:MET1584 4.6 18.2 1.0 H2 B:K6M1701 4.6 14.7 1.0 H A:SER1503 4.7 6.8 1.0 CG A:ASP1520 4.7 9.7 1.0 CB A:ASP1521 4.7 7.6 1.0 C6 B:K6M1701 4.7 23.8 1.0 HB3 A:PHE1519 4.8 7.4 1.0 OD2 A:ASP1520 4.8 7.1 1.0 H21 B:K6M1701 4.9 15.2 1.0 CA A:ASP1521 4.9 7.5 1.0 H20 B:K6M1701 4.9 15.2 1.0 HA A:ASP1521 4.9 8.8 1.0 C1 B:K6M1701 4.9 18.5 1.0 HG2 A:MET1584 4.9 16.1 1.0

G.Cui, M.V.Botuyan, G.Mer. Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC3351 To Be Published.