Arsenic in PDB 5nxx: Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine

The structure of Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine, PDB code: 5nxx was solved by T.Hofmann, E.Bremer, L.Schmitt, S.Smits, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	88.100, 30.000, 106.100, 90.00, 95.60, 90.00
R / Rfree (%)	18.4 / 28.2

The binding sites of Arsenic atom in the Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine (pdb code 5nxx). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine, PDB code: 5nxx:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine within 5.0Å range: probe atom residue distance (Å) B Occ C:As301 b:9.3 occ:1.00 AS C:3Q7301 0.0 9.3 1.0 C1 C:3Q7301 1.9 3.4 1.0 CA C:3Q7301 2.0 8.2 1.0 C3 C:3Q7301 2.0 7.5 1.0 C2 C:3Q7301 2.0 2.9 1.0 C C:3Q7301 2.9 10.3 1.0 O1 C:3Q7301 3.0 11.4 1.0 O2 C:3Q7301 4.1 9.8 1.0 CD2 C:TRP178 4.2 5.0 1.0 CD2 C:TRP72 4.3 4.7 1.0 CE2 C:TRP225 4.3 4.4 1.0 CE2 C:TRP178 4.4 6.0 1.0 CG C:TRP72 4.4 5.7 1.0 CE2 C:TRP72 4.4 8.0 1.0 CD2 C:TRP225 4.4 3.2 1.0 CE3 C:TRP178 4.4 9.8 1.0 CG C:TRP178 4.5 7.7 1.0 NE1 C:TRP225 4.5 9.2 1.0 CD1 C:TRP72 4.5 8.9 1.0 NE1 C:TRP72 4.5 5.9 1.0 CZ2 C:TRP225 4.6 6.5 1.0 CE3 C:TRP72 4.7 9.0 1.0 CG C:TRP225 4.7 3.4 1.0 NE1 C:TRP178 4.7 6.2 1.0 CZ2 C:TRP178 4.7 6.9 1.0 CD1 C:TRP225 4.7 10.6 1.0 CZ3 C:TRP178 4.8 12.9 1.0 CD1 C:TRP178 4.8 4.6 1.0 CE3 C:TRP225 4.8 3.6 1.0 CH2 C:TRP178 4.9 11.7 1.0 CZ2 C:TRP72 4.9 5.4 1.0 CG2 C:THR229 4.9 1.7 1.0 CB C:TRP72 5.0 4.3 1.0 CH2 C:TRP225 5.0 6.1 1.0

Arsenic binding site 2 out of 2 in the Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of Opuac From B. Subtilis in Complex with Arsenobetaine within 5.0Å range: probe atom residue distance (Å) B Occ D:As301 b:8.6 occ:1.00 AS D:3Q7301 0.0 8.6 1.0 CA D:3Q7301 1.9 5.4 1.0 C1 D:3Q7301 1.9 7.8 1.0 C3 D:3Q7301 2.0 9.1 1.0 C2 D:3Q7301 2.0 1.9 1.0 C D:3Q7301 2.9 4.2 1.0 O2 D:3Q7301 3.0 9.0 1.0 O1 D:3Q7301 4.1 5.2 1.0 CD2 D:TRP178 4.1 14.0 1.0 CE3 D:TRP178 4.3 7.6 1.0 CD2 D:TRP72 4.3 11.8 1.0 CE2 D:TRP225 4.4 5.6 1.0 CG D:TRP72 4.4 9.2 1.0 CE2 D:TRP178 4.4 7.5 1.0 CE2 D:TRP72 4.4 7.1 1.0 CD2 D:TRP225 4.5 7.5 1.0 CG D:TRP178 4.5 14.2 1.0 CD1 D:TRP72 4.5 6.2 1.0 NE1 D:TRP225 4.6 5.0 1.0 NE1 D:TRP72 4.6 4.1 1.0 CZ3 D:TRP178 4.6 6.0 1.0 CE3 D:TRP72 4.7 10.3 1.0 CZ2 D:TRP225 4.7 5.6 1.0 CG D:TRP225 4.8 6.9 1.0 CD1 D:TRP225 4.8 5.2 1.0 CZ2 D:TRP178 4.8 8.3 1.0 NE1 D:TRP178 4.9 6.6 1.0 OE1 D:GLU181 4.9 10.6 1.0 CH2 D:TRP178 4.9 6.6 1.0 CE3 D:TRP225 4.9 9.2 1.0 CD1 D:TRP178 4.9 9.4 1.0 CG2 D:THR229 4.9 4.9 1.0 CB D:TRP72 4.9 6.6 1.0 CZ2 D:TRP72 5.0 5.8 1.0

T.Hoffmann, B.Warmbold, S.H.J.Smits, B.Tschapek, S.Ronzheimer, A.Bashir, C.Chen, A.Rolbetzki, M.Pittelkow, M.Jebbar, A.Seubert, L.Schmitt, E.Bremer. Arsenobetaine: An Ecophysiologically Important Organoarsenical Confers Cytoprotection Against Osmotic Stress and Growth Temperature Extremes. Environ. Microbiol. V. 20 305 2018.
ISSN: ESSN 1462-2920
PubMed: 29159878
DOI: 10.1111/1462-2920.13999