Chlorine in PDB 8rd0: HUWE1 Wwe Domain in Complex with Compound 3

The structure of HUWE1 Wwe Domain in Complex with Compound 3, PDB code: 8rd0 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)	25.27 / 1.77
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.795, 62.795, 231.755, 90, 90, 90
R / Rfree (%)	19.7 / 21.5

The binding sites of Chlorine atom in the HUWE1 Wwe Domain in Complex with Compound 3 (pdb code 8rd0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the HUWE1 Wwe Domain in Complex with Compound 3, PDB code: 8rd0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the HUWE1 Wwe Domain in Complex with Compound 3


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 Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:22.8 occ:1.00 HD22 A:ASN1674 2.4 22.5 1.0 HD22 A:ASN1669 2.4 21.2 1.0 HB2 A:ASN1669 2.8 19.6 1.0 HE1 A:TYR1658 3.0 26.0 1.0 O A:HOH1907 3.1 29.0 1.0 HB3 A:ASN1674 3.1 19.1 1.0 O A:HOH1937 3.2 23.6 1.0 ND2 A:ASN1674 3.2 22.5 1.0 ND2 A:ASN1669 3.3 21.2 1.0 HD2 A:ARG1676 3.4 28.9 1.0 CZ A:ARG1676 3.6 33.5 1.0 CB A:ASN1669 3.7 19.6 1.0 NE A:ARG1676 3.7 30.6 1.0 HD21 A:ASN1674 3.7 22.5 1.0 NH1 A:ARG1676 3.8 32.8 1.0 HD21 A:ASN1669 3.9 21.3 1.0 CE1 A:TYR1658 3.9 26.0 1.0 HH11 A:ARG1676 3.9 32.8 1.0 CB A:ASN1674 4.0 19.1 1.0 CG A:ASN1669 4.0 21.6 1.0 HE A:ARG1676 4.0 30.6 1.0 CD A:ARG1676 4.0 28.9 1.0 HB3 A:ASN1669 4.1 19.6 1.0 CG A:ASN1674 4.1 20.8 1.0 HG3 A:ARG1676 4.1 25.3 1.0 NH2 A:ARG1676 4.1 33.1 1.0 HE21 A:GLN1667 4.1 27.1 1.0 HH12 A:ARG1676 4.2 32.8 1.0 HH21 A:ARG1676 4.4 33.1 1.0 HH22 A:ARG1676 4.4 33.2 1.0 HB2 A:ASN1674 4.4 19.1 1.0 HG1 A:THR1672 4.5 17.6 1.0 HD1 A:TYR1658 4.6 24.6 1.0 OH A:TYR1658 4.6 31.1 1.0 CG A:ARG1676 4.6 25.3 1.0 O A:ASN1674 4.7 19.4 1.0 O A:HOH1936 4.7 35.6 1.0 HE22 A:GLN1667 4.7 27.1 1.0 CZ A:TYR1658 4.7 28.0 1.0 CD1 A:TYR1658 4.7 24.7 1.0 NE2 A:GLN1667 4.7 27.1 1.0 H A:ASN1669 4.8 19.3 1.0 CA A:ASN1669 4.8 19.5 1.0 HD3 A:ARG1676 4.9 28.9 1.0 HA A:ASN1669 4.9 19.5 1.0

Chlorine binding site 2 out of 6 in the HUWE1 Wwe Domain in Complex with Compound 3


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 Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:21.2 occ:1.00 HH22 B:ARG1676 2.4 21.1 1.0 HH12 B:ARG1676 2.5 20.1 1.0 HB3 A:ASP1622 2.8 25.6 1.0 HD2 A:PHE1620 3.0 21.4 1.0 HB3 B:ASP1622 3.1 18.5 1.0 O A:HOH1932 3.1 27.4 1.0 O A:HOH1924 3.1 24.9 1.0 HD2 B:PHE1620 3.1 19.5 1.0 HD3 A:PRO1677 3.2 20.9 1.0 NH2 B:ARG1676 3.2 21.1 1.0 NH1 B:ARG1676 3.3 20.1 1.0 HD2 A:PRO1677 3.4 20.9 1.0 CD A:PRO1677 3.6 20.9 1.0 HG3 A:PRO1677 3.7 23.0 1.0 CB A:ASP1622 3.7 25.6 1.0 CZ B:ARG1676 3.7 21.0 1.0 HE2 B:PHE1620 3.8 20.9 1.0 CD2 B:PHE1620 3.8 19.5 1.0 CD2 A:PHE1620 3.8 21.4 1.0 HB2 A:ASP1622 3.9 25.7 1.0 HH21 B:ARG1676 3.9 21.2 1.0 HH11 B:ARG1676 4.0 20.1 1.0 CB B:ASP1622 4.0 18.5 1.0 HD3 B:PRO1677 4.0 17.1 1.0 CG A:PRO1677 4.1 23.0 1.0 HB2 B:ASP1622 4.1 18.5 1.0 HE2 A:PHE1620 4.1 21.6 1.0 CE2 B:PHE1620 4.1 20.9 1.0 HB3 A:PHE1620 4.1 21.2 1.0 HG3 B:PRO1677 4.2 19.8 1.0 HG2 A:PRO1677 4.2 23.0 1.0 HA B:ASP1622 4.3 18.1 1.0 HD2 B:PRO1677 4.3 17.1 1.0 CE2 A:PHE1620 4.4 21.6 1.0 CG A:ASP1622 4.4 31.1 1.0 HA A:ARG1676 4.5 20.6 1.0 HA A:ASP1622 4.5 24.3 1.0 CD B:PRO1677 4.5 17.1 1.0 HB3 B:PHE1620 4.5 17.9 1.0 H A:ASP1622 4.5 23.4 1.0 CA A:ASP1622 4.6 24.3 1.0 CA B:ASP1622 4.7 18.1 1.0 N A:ASP1622 4.8 23.4 1.0 CG B:PRO1677 4.8 19.8 1.0 OD2 A:ASP1622 4.8 33.8 1.0 CG A:PHE1620 4.8 20.9 1.0 CG B:PHE1620 4.9 18.5 1.0 O A:PHE1620 4.9 22.4 1.0 CB A:PHE1620 4.9 21.2 1.0 CG B:ASP1622 5.0 22.1 1.0

Chlorine binding site 3 out of 6 in the HUWE1 Wwe Domain in Complex with Compound 3


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 Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1802 b:23.9 occ:1.00 HG1 B:THR1672 2.3 18.9 1.0 HG21 B:THR1672 3.0 21.2 1.0 HB3 B:ASN1674 3.0 17.1 1.0 OG1 B:THR1672 3.1 18.8 1.0 O B:HOH1964 3.1 24.2 1.0 HD22 B:ASN1669 3.2 21.6 1.0 HB2 B:ASN1674 3.5 17.1 1.0 ND2 B:ASN1669 3.5 21.5 1.0 CB B:ASN1674 3.7 17.1 1.0 CG2 B:THR1672 3.7 21.2 1.0 CB B:THR1672 3.8 19.4 1.0 HD21 B:ASN1669 3.8 21.5 1.0 HB B:THR1672 3.9 19.4 1.0 HD22 B:ASN1674 3.9 17.0 1.0 HG23 B:THR1672 4.0 21.2 1.0 HB3 B:ASN1669 4.1 18.4 1.0 CG B:ASN1669 4.2 20.1 1.0 HB2 B:ASN1669 4.2 18.4 1.0 CG B:ASN1674 4.3 19.2 1.0 ND2 B:ASN1674 4.3 17.0 1.0 H B:ASN1674 4.4 17.5 1.0 CB B:ASN1669 4.4 18.4 1.0 HG22 B:THR1672 4.5 21.2 1.0 O B:HOH1943 4.5 34.6 1.0 HD21 B:ASN1674 4.9 17.1 1.0 CA B:ASN1674 4.9 17.8 1.0

Chlorine binding site 4 out of 6 in the HUWE1 Wwe Domain in Complex with Compound 3


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 Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1801 b:27.8 occ:1.00 HE C:ARG1676 2.3 28.0 1.0 HD22 C:ASN1674 2.4 26.4 1.0 HD22 C:ASN1669 2.5 23.4 1.0 HB2 C:ASN1669 2.8 21.2 1.0 HB3 C:ASN1674 2.8 22.9 1.0 HH21 C:ARG1676 3.1 29.5 1.0 NE C:ARG1676 3.1 27.9 1.0 O C:HOH1935 3.2 33.1 1.0 O C:HOH1937 3.2 23.6 1.0 HE1 C:TYR1658 3.3 21.1 1.0 ND2 C:ASN1674 3.3 26.4 1.0 ND2 C:ASN1669 3.4 23.4 1.0 H4 C:51X1802 3.4 30.6 0.9 C3 C:51X1802 3.4 31.7 0.9 OXT C:51X1802 3.5 31.4 0.9 CB C:ASN1669 3.6 21.2 1.0 O C:51X1802 3.6 32.7 0.9 HG3 C:ARG1676 3.6 23.1 1.0 CB C:ASN1674 3.7 22.9 1.0 NH2 C:ARG1676 3.7 29.5 1.0 HB3 C:ASN1669 3.7 21.2 1.0 HD21 C:ASN1674 3.8 26.4 1.0 CZ C:ARG1676 3.9 30.1 1.0 C4 C:51X1802 3.9 30.6 0.9 HD2 C:ARG1676 3.9 26.9 1.0 O2 C:51X1802 3.9 27.1 0.9 CG C:ASN1674 4.0 25.6 1.0 CG C:ASN1669 4.0 23.6 1.0 HD21 C:ASN1669 4.0 23.4 1.0 CD C:ARG1676 4.0 26.9 1.0 HG1 C:THR1672 4.1 22.7 1.0 CE1 C:TYR1658 4.2 21.1 1.0 HH C:TYR1658 4.2 23.6 1.0 HB2 C:ASN1674 4.2 22.9 1.0 O C:ASN1674 4.3 21.2 1.0 HE21 C:GLN1667 4.3 26.9 1.0 CG C:ARG1676 4.3 23.1 1.0 C5 C:51X1802 4.5 27.8 0.9 HH22 C:ARG1676 4.5 29.5 1.0 N1 C:51X1802 4.5 29.2 0.9 H C:ASN1669 4.6 19.6 1.0 OG1 C:THR1672 4.7 22.7 1.0 C C:ASN1674 4.7 21.4 1.0 HD1 C:TYR1658 4.8 20.6 1.0 CA C:ASN1674 4.8 21.9 1.0 H5 C:51X1802 4.8 30.6 0.9 CA C:ASN1669 4.8 19.4 1.0 HG2 C:ARG1676 4.9 23.1 1.0 HE22 C:GLN1667 4.9 26.9 1.0 HD3 C:ARG1676 4.9 26.9 1.0 NE2 C:GLN1667 4.9 26.9 1.0 OH C:TYR1658 4.9 23.6 1.0 O C:HOH1912 5.0 28.7 1.0 CD1 C:TYR1658 5.0 20.6 1.0 H C:ASN1674 5.0 21.3 1.0

Chlorine binding site 5 out of 6 in the HUWE1 Wwe Domain in Complex with Compound 3


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 Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1801 b:33.5 occ:1.00 HD22 D:ASN1634 2.2 34.9 1.0 H D:SER1631 2.3 36.5 1.0 H8 D:51X1803 2.7 34.2 0.9 HD1 D:TYR1630 2.9 30.8 1.0 HA D:TYR1630 3.0 33.4 1.0 HG D:SER1631 3.0 39.9 1.0 ND2 D:ASN1634 3.1 34.9 1.0 N D:SER1631 3.1 36.5 1.0 O D:HOH1912 3.3 36.6 1.0 HB2 D:ASN1634 3.3 34.3 1.0 H7 D:51X1803 3.3 33.7 0.9 HB3 D:SER1631 3.4 39.0 1.0 HD21 D:ASN1634 3.5 34.9 1.0 C9 D:51X1803 3.6 34.1 0.9 HB2 D:ALA1653 3.6 37.6 1.0 HB3 D:TYR1630 3.6 32.0 1.0 CA D:TYR1630 3.7 33.4 1.0 OG D:SER1631 3.8 39.9 1.0 CD1 D:TYR1630 3.8 30.8 1.0 CB D:SER1631 3.9 39.0 1.0 C8 D:51X1803 3.9 33.7 0.9 C D:TYR1630 3.9 36.2 1.0 CG D:ASN1634 4.0 34.8 1.0 CB D:ASN1634 4.0 34.3 1.0 HB1 D:ALA1653 4.0 37.5 1.0 CB D:TYR1630 4.1 32.0 1.0 CA D:SER1631 4.1 37.4 1.0 HB3 D:ASN1634 4.2 34.3 1.0 CB D:ALA1653 4.3 37.6 1.0 HE1 D:PHE1651 4.3 29.7 1.0 CG D:TYR1630 4.4 30.8 1.0 HA D:SER1631 4.7 37.5 1.0 HE1 D:TRP1619 4.7 28.6 1.0 HB3 D:ALA1653 4.8 37.5 1.0 HE1 D:TYR1630 4.8 30.9 1.0 C10 D:51X1803 4.8 34.5 0.9 CE1 D:TYR1630 4.8 30.9 1.0 HB2 D:SER1631 4.8 39.0 1.0 CE1 D:PHE1651 4.9 29.7 1.0 O D:SER1629 4.9 32.7 1.0 O D:HOH1926 5.0 41.0 1.0 O D:HOH1991 5.0 48.7 1.0

Chlorine binding site 6 out of 6 in the HUWE1 Wwe Domain in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of HUWE1 Wwe Domain in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1802 b:37.1 occ:1.00 HE D:ARG1676 2.4 32.0 1.0 HD22 D:ASN1674 2.4 33.0 1.0 HD22 D:ASN1669 2.6 34.3 1.0 HB2 D:ASN1669 2.7 28.4 1.0 HB3 D:ASN1674 2.8 30.0 1.0 HH21 D:ARG1676 2.9 36.0 1.0 O D:HOH1920 3.0 39.8 1.0 NE D:ARG1676 3.2 32.0 1.0 O D:HOH1944 3.3 29.8 1.0 ND2 D:ASN1674 3.3 33.0 1.0 HE1 D:TYR1658 3.4 27.4 1.0 ND2 D:ASN1669 3.4 34.3 1.0 H4 D:51X1803 3.5 38.1 0.9 C3 D:51X1803 3.5 40.0 0.9 CB D:ASN1669 3.5 28.4 1.0 O D:51X1803 3.6 39.5 0.9 NH2 D:ARG1676 3.6 36.0 1.0 HB3 D:ASN1669 3.6 28.4 1.0 OXT D:51X1803 3.7 41.6 0.9 HG3 D:ARG1676 3.7 27.7 1.0 CB D:ASN1674 3.7 30.0 1.0 CZ D:ARG1676 3.8 34.6 1.0 O2 D:51X1803 3.8 34.3 0.9 HD21 D:ASN1674 3.9 33.0 1.0 C4 D:51X1803 4.0 38.1 0.9 CG D:ASN1669 4.0 32.4 1.0 CG D:ASN1674 4.0 32.4 1.0 HD21 D:ASN1669 4.1 34.3 1.0 HD2 D:ARG1676 4.1 30.0 1.0 CD D:ARG1676 4.1 30.0 1.0 HB2 D:ASN1674 4.2 30.0 1.0 HH D:TYR1658 4.3 31.5 1.0 HG1 D:THR1672 4.3 36.5 1.0 O D:ASN1674 4.3 26.1 1.0 CE1 D:TYR1658 4.3 27.4 1.0 HE21 D:GLN1667 4.4 32.0 1.0 HH22 D:ARG1676 4.4 36.0 1.0 CG D:ARG1676 4.4 27.7 1.0 OG1 D:THR1672 4.5 36.5 1.0 C5 D:51X1803 4.5 35.0 0.9 H D:ASN1669 4.6 24.5 1.0 N1 D:51X1803 4.6 36.1 0.9 C D:ASN1674 4.7 26.7 1.0 CA D:ASN1669 4.8 25.8 1.0 CA D:ASN1674 4.8 28.3 1.0 HG2 D:ARG1676 4.8 27.7 1.0 H5 D:51X1803 4.9 38.1 0.9 H D:ASN1674 4.9 28.5 1.0 HD1 D:TYR1658 5.0 26.3 1.0 HE22 D:GLN1667 5.0 32.0 1.0 HA D:ASN1669 5.0 25.8 1.0 N D:ASN1669 5.0 24.5 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