Arsenic in PDB 6qhk: Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S

All present enzymatic activity of Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S:
2.3.2.23;

The structure of Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S, PDB code: 6qhk was solved by A.K.L.Liess, S.Lorenz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.42 / 1.96
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	83.150, 83.150, 83.125, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 22.3

The structure of Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Arsenic atom in the Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S (pdb code 6qhk). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S, PDB code: 6qhk:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S within 5.0Å range: probe atom residue distance (Å) B Occ A:As204 b:43.9 occ:0.60 AS7 A:PA0204 0.0 43.9 0.6 C1 A:PA0204 1.1 48.9 0.4 AS7 A:PA0204 1.2 37.1 0.4 C2 A:PA0204 1.9 53.0 0.4 C1 A:PA0204 1.9 51.9 0.6 H2 A:PA0204 2.1 63.6 0.4 C6 A:PA0204 2.3 53.8 0.4 SG A:CYS118 2.4 36.0 1.0 SG B:CYS118 2.4 34.2 1.0 HB3 B:CYS118 2.7 28.0 1.0 H6 A:PA0204 2.7 64.5 0.4 C6 A:PA0204 2.9 54.9 0.6 C2 A:PA0204 2.9 54.6 0.6 H6 A:PA0204 2.9 65.9 0.6 H2 A:PA0204 3.0 65.5 0.6 CB B:CYS118 3.1 23.3 1.0 C3 A:PA0204 3.1 56.9 0.4 C5 A:PA0204 3.4 57.0 0.4 HB3 A:CYS118 3.5 38.7 1.0 HB2 B:CYS118 3.5 28.0 1.0 CB A:CYS118 3.6 32.2 1.0 C4 A:PA0204 3.7 58.0 0.4 H3 A:PA0204 3.9 68.3 0.4 HA B:THR115 3.9 30.0 1.0 HB2 A:CYS118 4.0 38.7 1.0 C5 A:PA0204 4.2 56.4 0.6 C3 A:PA0204 4.2 56.5 0.6 H5 A:PA0204 4.3 68.4 0.4 HB B:THR115 4.3 34.8 1.0 CA B:CYS118 4.4 24.5 1.0 HG22 B:THR115 4.5 27.9 1.0 C B:CYS118 4.5 28.0 1.0 HG23 A:THR115 4.6 32.9 1.0 HD2 A:HIS122 4.6 39.1 1.0 O B:THR115 4.6 23.9 1.0 H4 A:PA0204 4.7 69.6 0.4 N B:LEU119 4.7 25.4 1.0 C4 A:PA0204 4.7 57.3 0.6 H B:LEU119 4.7 30.5 1.0 CA B:THR115 4.7 25.0 1.0 CA A:CYS118 4.8 19.4 1.0 HG21 B:VAL98 4.9 38.0 1.0 HA B:CYS118 4.9 29.4 1.0 CB B:THR115 4.9 29.0 1.0 H5 A:PA0204 4.9 67.7 0.6 H3 A:PA0204 5.0 67.8 0.6

Arsenic binding site 2 out of 2 in the Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Pao-Linked Dimer of the Catalytic Domain of the Human Ubiquitin- Conjugating Enzyme UBE2S within 5.0Å range: probe atom residue distance (Å) B Occ A:As204 b:37.1 occ:0.40 AS7 A:PA0204 0.0 37.1 0.4 AS7 A:PA0204 1.2 43.9 0.6 C1 A:PA0204 1.5 51.9 0.6 C1 A:PA0204 1.9 48.9 0.4 C2 A:PA0204 2.0 54.6 0.6 H2 A:PA0204 2.1 65.5 0.6 SG A:CYS118 2.4 36.0 1.0 SG B:CYS118 2.4 34.2 1.0 HB3 A:CYS118 2.6 38.7 1.0 C6 A:PA0204 2.7 54.9 0.6 C6 A:PA0204 2.9 53.8 0.4 C2 A:PA0204 2.9 53.0 0.4 H6 A:PA0204 2.9 64.5 0.4 CB A:CYS118 3.0 32.2 1.0 H2 A:PA0204 3.0 63.6 0.4 H6 A:PA0204 3.1 65.9 0.6 C3 A:PA0204 3.3 56.5 0.6 HB2 A:CYS118 3.5 38.7 1.0 HB3 B:CYS118 3.5 28.0 1.0 HG23 A:THR115 3.6 32.9 1.0 CB B:CYS118 3.6 23.3 1.0 C5 A:PA0204 3.8 56.4 0.6 HB2 B:CYS118 3.9 28.0 1.0 C4 A:PA0204 4.0 57.3 0.6 H3 A:PA0204 4.0 67.8 0.6 HA A:THR115 4.1 28.6 1.0 C5 A:PA0204 4.2 57.0 0.4 C3 A:PA0204 4.2 56.9 0.4 CA A:CYS118 4.2 19.4 1.0 C A:CYS118 4.3 26.9 1.0 CG2 A:THR115 4.5 27.4 1.0 HG22 A:THR115 4.5 32.9 1.0 O A:THR115 4.6 22.5 1.0 N A:LEU119 4.6 25.1 1.0 H5 A:PA0204 4.6 67.7 0.6 H A:LEU119 4.7 30.1 1.0 O A:CYS118 4.7 23.7 1.0 C4 A:PA0204 4.7 58.0 0.4 HA A:CYS118 4.7 23.4 1.0 HG21 A:VAL98 4.8 31.2 1.0 HA B:THR115 4.9 30.0 1.0 HA A:LEU119 4.9 30.7 1.0 H5 A:PA0204 4.9 68.4 0.4 CA B:CYS118 4.9 24.5 1.0 HD2 A:HIS122 5.0 39.1 1.0 H3 A:PA0204 5.0 68.3 0.4 CA A:THR115 5.0 23.8 1.0 H4 A:PA0204 5.0 68.8 0.6

A.K.L.Liess, A.Kucerova, K.Schweimer, L.Yu, T.I.Roumeliotis, M.Diebold, O.Dybkov, C.Sotriffer, H.Urlaub, J.S.Choudhary, J.Mansfeld, S.Lorenz. Autoinhibition Mechanism of the Ubiquitin-Conjugating Enzyme UBE2S By Autoubiquitination. Structure V. 27 1195 2019.
ISSN: ISSN 0969-2126
PubMed: 31230944
DOI: 10.1016/J.STR.2019.05.008