Fluorine in PDB 8r7o: HUWE1 Wwe Domain in Complex with 2'F-Atp

The structure of HUWE1 Wwe Domain in Complex with 2'F-Atp, PDB code: 8r7o was solved by L.Muenzker, J.Boettcher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.64 / 1.36
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.915, 62.915, 231.945, 90, 90, 90
R / Rfree (%)	16.8 / 19.5

The structure of HUWE1 Wwe Domain in Complex with 2'F-Atp also contains other interesting chemical elements:

Chlorine	(Cl)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the HUWE1 Wwe Domain in Complex with 2'F-Atp (pdb code 8r7o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the HUWE1 Wwe Domain in Complex with 2'F-Atp, PDB code: 8r7o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the HUWE1 Wwe Domain in Complex with 2'F-Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HUWE1 Wwe Domain in Complex with 2'F-Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:F1802 b:35.4 occ:0.78 F25 A:YGC1802 0.0 35.4 0.8 C30 A:YGC1802 1.4 47.9 0.8 C31 A:YGC1802 2.4 31.0 0.8 C29 A:YGC1802 2.4 61.1 0.8 O26 A:YGC1802 2.5 29.2 0.8 C27 A:YGC1802 3.0 35.0 0.8 NE2 A:GLN1667 3.0 25.3 1.0 O28 A:YGC1802 3.2 32.9 0.8 NE A:ARG1676 3.5 29.8 1.0 CD A:ARG1676 3.5 27.5 1.0 N6 A:YGC1802 3.6 39.8 0.8 OH A:TYR1658 3.6 26.2 1.0 CE1 A:TYR1658 3.6 22.0 1.0 CZ A:TYR1658 3.7 24.1 1.0 O A:HOH1913 4.0 26.7 1.0 CD A:GLN1667 4.2 26.5 1.0 N14 A:YGC1802 4.2 69.3 0.8 CE3 A:TRP1619 4.2 23.3 1.0 C7 A:YGC1802 4.3 62.0 0.8 CD2 A:TRP1619 4.3 20.5 1.0 CL A:CL1801 4.4 19.1 1.0 CZ3 A:TRP1619 4.4 24.3 1.0 CZ A:ARG1676 4.4 32.2 1.0 C24 A:YGC1802 4.4 39.5 0.8 CD1 A:TYR1658 4.5 19.1 1.0 CE2 A:TRP1619 4.5 26.1 1.0 O A:HOH1964 4.5 21.7 1.0 CH2 A:TRP1619 4.5 28.0 1.0 CE2 A:TYR1658 4.5 26.4 1.0 CZ2 A:TRP1619 4.6 27.6 1.0 OE1 A:GLN1667 4.6 31.5 1.0 C10 A:YGC1802 4.6 53.4 0.8 NH2 A:ARG1676 4.8 31.6 1.0 CG A:TRP1619 4.9 21.1 1.0 CG A:ARG1676 4.9 22.5 1.0 O23 A:YGC1802 5.0 67.2 0.8

Fluorine binding site 2 out of 2 in the HUWE1 Wwe Domain in Complex with 2'F-Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of HUWE1 Wwe Domain in Complex with 2'F-Atp within 5.0Å range: probe atom residue distance (Å) B Occ C:F1802 b:25.5 occ:1.00 F25 C:YGC1802 0.0 25.5 1.0 C30 C:YGC1802 1.4 23.1 1.0 C31 C:YGC1802 2.4 23.9 1.0 C29 C:YGC1802 2.4 23.4 1.0 O26 C:YGC1802 2.7 23.9 1.0 C27 C:YGC1802 2.9 24.0 1.0 NE2 C:GLN1667 3.1 21.2 1.0 O28 C:YGC1802 3.1 24.9 1.0 CE2 C:TYR1658 3.4 18.9 1.0 N6 C:YGC1802 3.6 26.4 1.0 O C:HOH1921 3.6 39.9 1.0 CZ C:TYR1658 3.6 17.8 1.0 OH C:TYR1658 3.7 20.8 1.0 NE C:ARG1676 4.0 26.3 1.0 CD C:ARG1676 4.0 27.2 1.0 CD2 C:TYR1658 4.1 18.6 1.0 N14 C:YGC1802 4.1 29.1 1.0 CL C:CL1801 4.2 20.4 1.0 C7 C:YGC1802 4.2 23.4 1.0 O C:HOH1967 4.2 21.6 1.0 CD C:GLN1667 4.3 21.9 1.0 CE3 C:TRP1619 4.4 23.0 1.0 C24 C:YGC1802 4.4 23.6 1.0 CD2 C:TRP1619 4.4 20.7 1.0 CE1 C:TYR1658 4.5 18.3 1.0 CZ3 C:TRP1619 4.6 26.4 1.0 C10 C:YGC1802 4.7 32.5 1.0 CE2 C:TRP1619 4.7 24.9 1.0 CH2 C:TRP1619 4.8 24.6 1.0 CZ2 C:TRP1619 4.9 26.3 1.0 CG C:TYR1658 4.9 16.4 1.0 OE1 C:GLN1667 4.9 23.8 1.0 CZ C:ARG1676 5.0 27.2 1.0 CG C:TRP1619 5.0 19.7 1.0 O23 C:YGC1802 5.0 25.7 1.0

L.Munzker, S.W.Kimani, M.M.Fowkes, A.Dong, H.Zheng, Y.Li, M.Dasovich, K.M.Zak, A.K.L.Leung, J.M.Elkins, D.Kessler, C.H.Arrowsmith, L.Halabelian, J.Bottcher. A Ligand Discovery Toolbox For the Wwe Domain Family of Human E3 Ligases Commun Biol V. 7 901 2024.
ISSN: ESSN 2399-3642
DOI: 10.1038/S42003-024-06584-W