Chlorine in PDB 8rd7: HUWE1 Wwe Domain in Complex with Adp-Ribose

The structure of HUWE1 Wwe Domain in Complex with Adp-Ribose, PDB code: 8rd7 was solved by L.Muenzker, K.M.Zak, J.Boettcher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.46 / 1.31
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.883, 62.883, 231.245, 90, 90, 90
R / Rfree (%)	14.8 / 17.7

The binding sites of Chlorine atom in the HUWE1 Wwe Domain in Complex with Adp-Ribose (pdb code 8rd7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the HUWE1 Wwe Domain in Complex with Adp-Ribose, PDB code: 8rd7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the HUWE1 Wwe Domain in Complex with Adp-Ribose


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 Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:16.2 occ:1.00 O A:HOH1914 3.1 22.0 1.0 ND2 A:ASN1674 3.2 16.1 1.0 O A:HOH1946 3.2 19.0 1.0 ND2 A:ASN1669 3.3 15.0 1.0 CZ A:ARG1676 3.5 35.1 1.0 NE A:ARG1676 3.5 27.6 1.0 CB A:ASN1669 3.8 13.7 1.0 NH1 A:ARG1676 3.9 35.9 1.0 NH2 A:ARG1676 3.9 37.5 1.0 CE1 A:TYR1658 3.9 18.9 1.0 CB A:ASN1674 4.0 14.6 1.0 CD A:ARG1676 4.0 24.8 1.0 CG A:ASN1669 4.0 14.5 1.0 CG A:ASN1674 4.1 14.8 1.0 CG A:ARG1676 4.5 20.2 1.0 O A:ASN1674 4.6 15.5 1.0 OH A:TYR1658 4.7 23.9 1.0 CD1 A:TYR1658 4.7 17.5 1.0 O A:HOH1908 4.7 46.9 1.0 CZ A:TYR1658 4.8 21.6 1.0 NE2 A:GLN1667 4.8 23.9 1.0 CA A:ASN1669 4.9 14.4 1.0

Chlorine binding site 2 out of 5 in the HUWE1 Wwe Domain in Complex with Adp-Ribose


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 Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1802 b:15.0 occ:1.00 O A:HOH1939 3.1 21.6 1.0 O A:HOH1930 3.2 19.9 1.0 NH1 B:ARG1676 3.3 13.2 1.0 NH2 B:ARG1676 3.3 13.7 1.0 CD A:PRO1677 3.6 14.8 1.0 CZ B:ARG1676 3.7 12.4 1.0 CD2 B:PHE1620 3.8 14.9 1.0 CD2 A:PHE1620 3.8 16.4 1.0 CB A:ASP1622 3.9 24.6 1.0 CB B:ASP1622 3.9 13.1 1.0 CG A:PRO1677 4.0 18.2 1.0 CE2 B:PHE1620 4.1 15.6 1.0 CE2 A:PHE1620 4.3 15.9 1.0 CD B:PRO1677 4.5 13.7 1.0 CA B:ASP1622 4.7 13.2 1.0 CG A:ASP1622 4.7 29.7 1.0 CA A:ASP1622 4.7 24.9 1.0 CG B:PRO1677 4.8 15.7 1.0 CG A:PHE1620 4.9 16.0 1.0 N A:ASP1622 4.9 21.1 1.0 CG B:PHE1620 4.9 13.0 1.0 O A:ARG1675 4.9 18.2 1.0 CG B:ASP1622 4.9 14.4 1.0 O A:PHE1620 5.0 17.9 1.0

Chlorine binding site 3 out of 5 in the HUWE1 Wwe Domain in Complex with Adp-Ribose


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 Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1803 b:16.2 occ:1.00 O B:HOH1967 3.1 24.2 1.0 OG1 B:THR1672 3.1 13.3 1.0 ND2 B:ASN1669 3.5 14.0 1.0 CB B:ASN1674 3.6 11.8 1.0 CG2 B:THR1672 3.7 16.5 1.0 CB B:THR1672 3.8 14.2 1.0 O B:HOH1932 4.0 25.0 1.0 CG B:ASN1669 4.2 12.6 1.0 CG B:ASN1674 4.3 12.0 1.0 OD1 B:ASN1674 4.4 14.6 1.0 CB B:ASN1669 4.4 12.7 1.0 CA B:ASN1674 5.0 11.4 1.0

Chlorine binding site 4 out of 5 in the HUWE1 Wwe Domain in Complex with Adp-Ribose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of HUWE1 Wwe Domain in Complex with Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1801 b:18.6 occ:1.00 O C:HOH1959 3.1 46.1 1.0 O C:HOH1945 3.2 19.5 1.0 NE C:ARG1676 3.2 26.0 1.0 ND2 C:ASN1674 3.3 19.1 1.0 ND2 C:ASN1669 3.3 16.8 1.0 CB C:ASN1669 3.7 14.2 1.0 CB C:ASN1674 3.9 16.1 1.0 NH2 C:ARG1676 3.9 31.0 1.0 O C:HOH1936 3.9 30.4 1.0 CZ C:ARG1676 4.0 27.3 1.0 CD C:ARG1676 4.0 26.6 1.0 CG C:ASN1669 4.0 15.8 1.0 CE2 C:TYR1658 4.0 16.3 1.0 CG C:ASN1674 4.1 18.3 1.0 O1 C:GOL1802 4.2 49.9 1.0 CG C:ARG1676 4.3 20.0 1.0 O C:ASN1674 4.4 16.1 1.0 OH C:TYR1658 4.7 18.4 1.0 O C:HOH1984 4.7 61.5 1.0 NE2 C:GLN1667 4.8 22.4 1.0 C C:ASN1674 4.8 14.3 1.0 CZ C:TYR1658 4.9 16.1 1.0 CA C:ASN1669 4.9 13.0 1.0 CD2 C:TYR1658 4.9 16.0 1.0 CA C:ASN1674 5.0 15.6 1.0

Chlorine binding site 5 out of 5 in the HUWE1 Wwe Domain in Complex with Adp-Ribose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of HUWE1 Wwe Domain in Complex with Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1802 b:29.4 occ:1.00 N1 D:AR61801 3.2 26.2 1.0 ND2 D:ASN1634 3.3 26.1 1.0 N D:SER1631 3.3 30.2 1.0 O D:HOH1903 3.4 47.8 1.0 CD1 D:TYR1630 3.5 21.1 1.0 N6 D:AR61801 3.8 22.5 1.0 CA D:TYR1630 3.8 27.1 1.0 C6 D:AR61801 3.9 22.6 1.0 OG D:SER1631 4.0 34.8 1.0 CB D:ALA1653 4.0 28.3 1.0 C2 D:AR61801 4.0 24.0 1.0 C D:TYR1630 4.1 28.7 1.0 CB D:SER1631 4.1 33.8 1.0 CB D:TYR1630 4.2 23.9 1.0 CB D:ASN1634 4.2 27.3 1.0 CG D:ASN1634 4.2 28.8 1.0 CG D:TYR1630 4.3 22.9 1.0 CA D:SER1631 4.3 31.0 1.0 CE1 D:TYR1630 4.3 21.7 1.0 NE1 D:TRP1619 4.6 22.9 1.0 O D:SER1629 4.8 32.9 1.0 CE2 D:PHE1651 4.9 30.4 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