Arsenic in PDB 3cs2: Crystal Structure of Pte G60A Mutant

All present enzymatic activity of Crystal Structure of Pte G60A Mutant:
3.1.8.1;

The structure of Crystal Structure of Pte G60A Mutant, PDB code: 3cs2 was solved by J.Kim, S.C.Almo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.64 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.295, 68.299, 90.030, 90.05, 100.42, 89.96
R / Rfree (%)	16.7 / 22.4

The structure of Crystal Structure of Pte G60A Mutant also contains other interesting chemical elements:

Cobalt

(Co)

8 atoms

The binding sites of Arsenic atom in the Crystal Structure of Pte G60A Mutant (pdb code 3cs2). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Crystal Structure of Pte G60A Mutant, PDB code: 3cs2:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in the Crystal Structure of Pte G60A Mutant


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 Pte G60A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:As1 b:21.9 occ:0.80 AS A:CAC1 0.0 21.9 0.8 O1 A:CAC1 1.7 23.3 0.8 O2 A:CAC1 1.8 18.4 0.8 C2 A:CAC1 2.0 17.2 0.8 C1 A:CAC1 2.0 21.7 0.8 OQ2 A:KCX169 3.2 13.7 1.0 CO A:CO365 3.3 12.0 1.0 CO A:CO2 3.3 13.9 1.0 O A:HOH2592 3.6 24.9 1.0 OQ1 A:KCX169 3.9 17.4 1.0 CX A:KCX169 3.9 16.1 1.0 NE1 A:TRP131 4.0 13.3 1.0 O A:HOH2488 4.1 18.6 1.0 NE2 A:HIS57 4.1 13.7 1.0 CZ2 A:TRP131 4.2 13.6 1.0 CE2 A:TRP131 4.3 13.4 1.0 OD2 A:ASP301 4.5 17.9 1.0 OD1 A:ASP301 4.5 16.6 1.0 O A:HOH2595 4.6 34.0 1.0 CE1 A:HIS57 4.6 11.7 1.0 CD2 A:HIS57 4.8 12.5 1.0 NE2 A:HIS230 4.9 15.8 1.0 ND1 A:HIS201 4.9 15.3 1.0 CG A:ASP301 5.0 16.5 1.0

Arsenic binding site 2 out of 4 in the Crystal Structure of Pte G60A Mutant


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 Pte G60A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:As2 b:21.7 occ:0.70 AS B:CAC2 0.0 21.7 0.7 O1 B:CAC2 1.7 16.1 0.7 O2 B:CAC2 1.7 21.3 0.7 C2 B:CAC2 2.0 20.1 0.7 C1 B:CAC2 2.0 17.5 0.7 OQ1 B:KCX169 3.2 16.4 1.0 CO B:CO3 3.3 14.1 1.0 CO B:CO4 3.3 17.6 1.0 O B:HOH2835 3.7 34.8 1.0 NE1 B:TRP131 3.9 14.0 1.0 CX B:KCX169 4.0 16.2 1.0 OQ2 B:KCX169 4.0 15.2 1.0 O B:HOH2644 4.1 21.1 1.0 NE2 B:HIS57 4.1 17.7 1.0 CZ2 B:TRP131 4.2 14.5 1.0 CE2 B:TRP131 4.3 15.3 1.0 OD2 B:ASP301 4.5 18.6 1.0 CE1 B:HIS57 4.5 16.5 1.0 OD1 B:ASP301 4.6 17.8 1.0 ND1 B:HIS201 4.8 19.1 1.0 NE2 B:HIS230 4.9 17.7 1.0 CD2 B:HIS57 4.9 18.3 1.0 CD1 B:TRP131 4.9 16.2 1.0

Arsenic binding site 3 out of 4 in the Crystal Structure of Pte G60A Mutant


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Crystal Structure of Pte G60A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ K:As3 b:22.2 occ:0.80 AS K:CAC3 0.0 22.2 0.8 O2 K:CAC3 1.7 23.3 0.8 O1 K:CAC3 1.8 16.2 0.8 C1 K:CAC3 2.0 17.3 0.8 C2 K:CAC3 2.0 20.4 0.8 OQ2 K:KCX169 3.2 14.8 1.0 CO K:CO5 3.3 11.7 1.0 CO K:CO6 3.3 14.3 1.0 O K:HOH2672 3.5 25.8 1.0 CX K:KCX169 3.9 14.7 1.0 NE1 K:TRP131 4.0 15.1 1.0 OQ1 K:KCX169 4.0 13.4 1.0 NE2 K:HIS57 4.1 10.3 1.0 CZ2 K:TRP131 4.1 16.0 1.0 O K:HOH2517 4.1 23.0 1.0 CE2 K:TRP131 4.3 15.6 1.0 OD2 K:ASP301 4.5 16.1 1.0 OD1 K:ASP301 4.5 13.6 1.0 CE1 K:HIS57 4.6 10.0 1.0 O K:HOH2676 4.7 25.3 1.0 NE2 K:HIS230 4.8 18.4 1.0 CD2 K:HIS57 4.9 11.9 1.0 ND1 K:HIS201 4.9 17.8 1.0 CG K:ASP301 5.0 16.4 1.0

Arsenic binding site 4 out of 4 in the Crystal Structure of Pte G60A Mutant


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Crystal Structure of Pte G60A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ P:As4 b:24.6 occ:0.80 AS P:CAC4 0.0 24.6 0.8 O2 P:CAC4 1.7 24.1 0.8 O1 P:CAC4 1.7 22.4 0.8 C2 P:CAC4 2.0 24.1 0.8 C1 P:CAC4 2.0 20.2 0.8 OQ1 P:KCX169 3.2 16.3 1.0 CO P:CO8 3.3 17.6 1.0 CO P:CO7 3.3 15.2 1.0 O P:HOH2565 3.7 28.5 1.0 NE1 P:TRP131 3.9 14.0 1.0 OQ2 P:KCX169 4.0 16.4 1.0 CX P:KCX169 4.0 14.3 1.0 NE2 P:HIS57 4.1 18.1 1.0 O P:HOH2515 4.1 22.5 1.0 CZ2 P:TRP131 4.2 15.4 1.0 CE2 P:TRP131 4.2 16.0 1.0 OD2 P:ASP301 4.5 19.0 1.0 CE1 P:HIS57 4.6 14.0 1.0 OD1 P:ASP301 4.6 17.1 1.0 ND1 P:HIS201 4.7 17.9 1.0 CD1 P:TRP131 4.8 15.5 1.0 CD2 P:HIS57 4.9 15.8 1.0 NE2 P:HIS230 4.9 18.4 1.0

J.Kim, P.C.Tsai, S.L.Chen, F.Himo, S.C.Almo, F.M.Raushel. Structure of Diethyl Phosphate Bound to the Binuclear Metal Center of Phosphotriesterase. Biochemistry V. 47 9497 2008.
ISSN: ISSN 0006-2960
PubMed: 18702530
DOI: 10.1021/BI800971V