Chlorine 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:

Fluorine	(F)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the HUWE1 Wwe Domain in Complex with 2'F-Atp, PDB code: 8r7o:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the HUWE1 Wwe Domain in Complex with 2'F-Atp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1801 b:19.1 occ:1.00 O A:HOH1913 3.1 26.7 1.0 ND2 A:ASN1674 3.2 18.4 1.0 NE A:ARG1676 3.3 29.8 1.0 O A:HOH1964 3.3 21.7 1.0 ND2 A:ASN1669 3.3 18.1 1.0 CB A:ASN1669 3.8 16.2 1.0 NH2 A:ARG1676 3.8 31.6 1.0 CE1 A:TYR1658 3.9 22.0 1.0 CZ A:ARG1676 4.0 32.2 1.0 CB A:ASN1674 4.0 16.7 1.0 CG A:ASN1669 4.1 17.1 1.0 CG A:ASN1674 4.1 18.4 1.0 CD A:ARG1676 4.1 27.5 1.0 F25 A:YGC1802 4.4 35.4 0.8 CG A:ARG1676 4.5 22.5 1.0 OH A:TYR1658 4.7 26.2 1.0 CD1 A:TYR1658 4.7 19.1 1.0 O A:ASN1674 4.7 17.7 1.0 CZ A:TYR1658 4.8 24.1 1.0 CA A:ASN1669 4.8 16.3 1.0

Chlorine binding site 2 out of 3 in the HUWE1 Wwe Domain in Complex with 2'F-Atp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 B:Cl1801 b:18.1 occ:1.00 O A:HOH1948 3.1 25.4 1.0 O A:HOH1926 3.2 22.2 1.0 NH1 B:ARG1676 3.2 16.0 1.0 NH2 B:ARG1676 3.3 18.2 1.0 CD A:PRO1677 3.6 17.5 1.0 CZ B:ARG1676 3.7 17.4 1.0 CD2 A:PHE1620 3.8 18.8 1.0 CD2 B:PHE1620 3.8 17.9 1.0 CB A:ASP1622 3.9 27.4 1.0 CG A:PRO1677 3.9 21.6 1.0 CB B:ASP1622 4.0 17.1 1.0 CE2 B:PHE1620 4.1 18.5 1.0 CE2 A:PHE1620 4.3 18.6 1.0 CD B:PRO1677 4.5 16.8 1.0 CA A:ASP1622 4.6 28.4 1.0 CG A:ASP1622 4.6 34.4 1.0 CA B:ASP1622 4.7 16.0 1.0 CG B:PRO1677 4.7 18.8 1.0 N A:ASP1622 4.7 24.7 1.0 CG A:PHE1620 4.8 18.7 1.0 CG B:PHE1620 4.9 16.1 1.0 CG B:ASP1622 5.0 18.1 1.0 O A:ARG1675 5.0 20.4 1.0

Chlorine binding site 3 out of 3 in the HUWE1 Wwe Domain in Complex with 2'F-Atp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of HUWE1 Wwe Domain in Complex with 2'F-Atp within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1801 b:20.4 occ:1.00 NE C:ARG1676 3.1 26.3 1.0 O C:HOH1921 3.2 39.9 1.0 O C:HOH1980 3.2 40.4 1.0 O C:HOH1967 3.2 21.6 1.0 ND2 C:ASN1674 3.3 21.2 1.0 ND2 C:ASN1669 3.4 19.6 1.0 CB C:ASN1669 3.6 16.9 1.0 CB C:ASN1674 3.9 18.4 1.0 CE2 C:TYR1658 3.9 18.9 1.0 CD C:ARG1676 3.9 27.2 1.0 NH2 C:ARG1676 4.0 28.8 1.0 CZ C:ARG1676 4.0 27.2 1.0 O C:HOH1936 4.0 34.1 1.0 CG C:ASN1669 4.0 18.2 1.0 CG C:ASN1674 4.1 19.1 1.0 F25 C:YGC1802 4.2 25.5 1.0 CG C:ARG1676 4.3 23.4 1.0 O C:ASN1674 4.4 19.1 1.0 OH C:TYR1658 4.5 20.8 1.0 CZ C:TYR1658 4.7 17.8 1.0 CD2 C:TYR1658 4.7 18.6 1.0 CA C:ASN1669 4.8 14.9 1.0 C C:ASN1674 4.8 17.8 1.0 CA C:ASN1674 4.9 18.0 1.0 N C:ASN1669 5.0 16.4 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