Arsenic in PDB 4d7l: Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae

The structure of Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae, PDB code: 4d7l was solved by I.Van Molle, M.A.Tossounian, B.Pedre, K.Wahni, D.Vertommen, J.Messens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.291 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	86.395, 140.175, 140.551, 90.00, 90.00, 90.00
R / Rfree (%)	15.36 / 19.03

The binding sites of Arsenic atom in the Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae (pdb code 4d7l). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 3 binding sites of Arsenic where determined in the Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae, PDB code: 4d7l:
Jump to Arsenic binding site number: 1; 2; 3;

Arsenic binding site 1 out of 3 in the Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae within 5.0Å range: probe atom residue distance (Å) B Occ A:As1220 b:22.0 occ:0.87 AS A:CAC1220 0.0 22.0 0.9 O2 A:CAC1220 1.7 21.2 0.9 O1 A:CAC1220 1.7 17.0 0.9 C1 A:CAC1220 2.0 20.5 0.9 C2 A:CAC1220 2.0 15.9 0.9 OH A:TYR83 3.2 22.6 1.0 O A:HOH2172 3.4 26.6 1.0 OE1 A:GLU95 3.8 20.6 1.0 OE2 A:GLU95 3.8 19.9 1.0 SG A:CYS52 3.9 23.6 0.6 OH A:TYR135 3.9 22.0 1.0 SG A:CYS52 4.1 20.6 0.4 CD A:GLU95 4.3 21.6 1.0 CZ A:TYR83 4.4 23.2 1.0 CE1 A:TYR135 4.4 22.6 1.0 CB A:CYS52 4.5 22.7 0.6 CB A:CYS52 4.6 22.9 0.4 CD A:PRO207 4.6 17.0 1.0 CE1 A:TYR83 4.6 20.2 1.0 CE2 A:TRP54 4.6 16.2 1.0 CA A:CYS52 4.7 16.1 0.6 CZ2 A:TRP54 4.7 17.9 1.0 CA A:CYS52 4.7 17.9 0.4 CZ A:TYR135 4.7 18.6 1.0 CD2 A:TRP54 4.8 17.1 1.0 CH2 A:TRP54 4.8 21.3 1.0 CG A:PRO207 4.9 21.4 1.0 CE3 A:TRP54 4.9 15.3 1.0 CZ3 A:TRP54 4.9 19.2 1.0

Arsenic binding site 2 out of 3 in the Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae within 5.0Å range: probe atom residue distance (Å) B Occ B:As1220 b:25.3 occ:0.84 AS B:CAC1220 0.0 25.3 0.8 O2 B:CAC1220 1.7 20.9 0.8 O1 B:CAC1220 1.7 21.0 0.8 C2 B:CAC1220 2.0 19.5 0.8 C1 B:CAC1220 2.0 22.5 0.8 OH B:TYR83 3.3 25.0 1.0 O B:HOH2137 3.5 30.4 1.0 OE2 B:GLU95 3.8 23.0 1.0 OE1 B:GLU95 3.9 19.3 1.0 SG B:CYS52 3.9 26.8 0.6 OH B:TYR135 3.9 24.5 1.0 SG B:CYS52 4.2 28.4 0.4 CD B:GLU95 4.2 20.9 1.0 CE1 B:TYR135 4.4 22.1 1.0 CZ B:TYR83 4.4 24.6 1.0 CB B:CYS52 4.5 25.1 0.6 CD B:PRO207 4.5 21.2 1.0 CB B:CYS52 4.6 25.6 0.4 CE2 B:TRP54 4.7 18.9 1.0 CZ B:TYR135 4.7 20.1 1.0 CZ2 B:TRP54 4.7 23.5 1.0 CE1 B:TYR83 4.7 22.2 1.0 CA B:CYS52 4.7 21.6 0.6 CA B:CYS52 4.7 22.0 0.4 CD2 B:TRP54 4.8 17.4 1.0 CH2 B:TRP54 4.8 23.9 1.0 CG B:PRO207 4.9 23.9 1.0 CE3 B:TRP54 4.9 20.5 1.0 CZ3 B:TRP54 5.0 23.2 1.0

Arsenic binding site 3 out of 3 in the Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Methionine Sulfoxide Reductase A of Corynebacterium Diphtheriae within 5.0Å range: probe atom residue distance (Å) B Occ C:As1220 b:27.2 occ:0.73 AS C:CAC1220 0.0 27.2 0.7 O2 C:CAC1220 1.7 25.9 0.7 O1 C:CAC1220 1.7 14.8 0.7 C1 C:CAC1220 2.0 24.8 0.7 C2 C:CAC1220 2.0 20.3 0.7 OH C:TYR83 3.3 27.6 1.0 OE2 C:GLU95 3.7 24.2 1.0 OE1 C:GLU95 3.8 20.6 1.0 SG C:CYS52 3.8 29.4 0.6 SG C:CYS52 4.0 28.6 0.4 OH C:TYR135 4.0 28.9 1.0 CD C:GLU95 4.2 21.4 1.0 CZ C:TYR83 4.4 26.7 1.0 CE1 C:TYR135 4.4 22.4 1.0 CB C:CYS52 4.5 23.6 0.6 CB C:CYS52 4.5 23.3 0.4 CE1 C:TYR83 4.6 20.6 1.0 CE2 C:TRP54 4.6 19.7 1.0 CD C:PRO207 4.6 24.4 1.0 CA C:CYS52 4.7 21.6 0.6 CA C:CYS52 4.7 21.5 0.4 CZ2 C:TRP54 4.7 22.6 1.0 CZ C:TYR135 4.7 23.0 1.0 CD2 C:TRP54 4.8 18.8 1.0 CH2 C:TRP54 4.8 24.2 1.0 CE3 C:TRP54 4.9 25.2 1.0 CZ3 C:TRP54 4.9 24.1 1.0 CG C:PRO207 5.0 27.3 1.0

M.Tossounian, B.Pedre, K.Wahni, H.Erdogan, D.Vertommen, I.Van Molle, J.Messens. Corynebacterium Diphtheriae Methionine Sulfoxide Reductase A Exploits A Unique Mycothiol Redox Relay Mechanism. J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
PubMed: 25752606
DOI: 10.1074/JBC.M114.632596