Manganese in PDB 2wdd: Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate

All present enzymatic activity of Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate:
3.12.2.1;

The structure of Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate, PDB code: 2wdd was solved by V.Sauve, P.Roversi, K.J.Leath, E.F.Garman, R.Antrobus, S.M.Lea, B.C.Berks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.50 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.834, 86.618, 96.095, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.6

The binding sites of Manganese atom in the Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate (pdb code 2wdd). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate, PDB code: 2wdd:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1580 b:8.4 occ:0.90 O A:HOH2591 2.1 8.0 0.8 OD1 A:ASP47 2.1 10.7 1.0 OD2 A:ASP143 2.2 9.5 1.0 NE2 A:HIS299 2.2 9.6 1.0 NE2 A:HIS49 2.2 8.2 1.0 O1 A:SO41578 2.6 20.8 0.3 O1 A:SO41578 2.7 20.1 0.2 O3 A:SO41578 2.7 22.1 0.3 CG A:ASP47 3.1 10.4 1.0 CG A:ASP143 3.2 10.0 1.0 CE1 A:HIS49 3.2 8.3 1.0 CE1 A:HIS299 3.2 9.6 1.0 CD2 A:HIS299 3.2 9.7 1.0 S A:SO41578 3.2 17.3 0.3 CD2 A:HIS49 3.3 8.8 1.0 MN A:MN1581 3.4 7.9 0.9 CB A:ASP143 3.5 10.0 1.0 S A:SO41578 3.6 16.3 0.2 CB A:ASP47 3.6 9.0 1.0 O4 A:SO41578 3.6 21.8 0.2 O3 A:SO41578 3.7 22.1 0.2 O4 A:SO41578 4.1 22.1 0.3 O A:HIS297 4.1 9.6 1.0 OD2 A:ASP47 4.2 10.3 1.0 OD1 A:ASP143 4.3 10.7 1.0 ND1 A:HIS49 4.3 9.3 1.0 ND1 A:HIS299 4.3 9.9 1.0 CG A:HIS299 4.4 9.1 1.0 CG A:HIS49 4.4 8.3 1.0 O2 A:SO41578 4.4 22.2 0.3 CA A:ASP47 4.4 6.9 1.0 NE2 A:HIS274 4.4 9.8 1.0 CE1 A:HIS274 4.4 9.5 1.0 CA A:HIS297 4.6 7.9 1.0 C A:HIS297 4.7 10.2 1.0 CD1 A:TRP175 4.7 10.9 1.0 CD1 A:TRP417 4.9 10.7 1.0 O2 A:SO41578 4.9 21.1 0.2 ND1 A:HIS297 5.0 11.4 1.0 CA A:ASP143 5.0 8.4 1.0

Manganese binding site 2 out of 2 in the Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex with Sulfate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1581 b:7.9 occ:0.90 O A:HOH2591 2.1 8.0 0.8 NE2 A:HIS274 2.2 9.8 1.0 ND1 A:HIS174 2.2 10.1 1.0 OD2 A:ASP143 2.2 9.5 1.0 ND1 A:HIS297 2.3 11.4 1.0 O4 A:SO41578 2.7 21.8 0.2 O3 A:SO41578 2.9 22.1 0.3 CE1 A:HIS174 3.1 9.6 1.0 CD2 A:HIS274 3.1 9.8 1.0 CE1 A:HIS297 3.1 10.7 1.0 CG A:ASP143 3.1 10.0 1.0 CE1 A:HIS274 3.2 9.5 1.0 CG A:HIS174 3.3 9.2 1.0 O4 A:SO41578 3.4 22.1 0.3 MN A:MN1580 3.4 8.4 0.9 CG A:HIS297 3.4 10.6 1.0 OD1 A:ASP143 3.5 10.7 1.0 S A:SO41578 3.6 17.3 0.3 O3 A:SO41578 3.7 22.1 0.2 S A:SO41578 3.7 16.3 0.2 CB A:HIS174 3.7 7.8 1.0 CA A:HIS297 3.8 7.9 1.0 CB A:HIS297 3.8 8.0 1.0 OD1 A:ASP47 3.9 10.7 1.0 CD1 A:TRP175 4.0 10.9 1.0 O1 A:SO41578 4.1 20.8 0.3 O1 A:SO41578 4.2 20.1 0.2 O A:HIS297 4.2 9.6 1.0 NE2 A:HIS174 4.3 9.6 1.0 CG A:HIS274 4.3 9.2 1.0 ND1 A:HIS274 4.3 10.3 1.0 NE2 A:HIS297 4.3 11.1 1.0 CD2 A:HIS174 4.4 9.2 1.0 CB A:ASP143 4.4 10.0 1.0 NE1 A:TRP175 4.4 9.9 1.0 C A:HIS297 4.5 10.2 1.0 CD2 A:HIS297 4.5 11.4 1.0 N A:HIS297 4.7 8.3 1.0 O A:HOH2414 4.8 31.1 0.7 O2 A:SO41578 4.9 22.2 0.3 O2 A:SO41578 5.0 21.1 0.2

V.Sauve, P.Roversi, K.J.Leath, E.F.Garman, R.Antrobus, S.M.Lea, B.C.Berks. Mechanism For the Hydrolysis of A Sulfur-Sulfur Bond Based on the Crystal Structure of the Thiosulfohydrolase Soxb. J.Biol.Chem. V. 284 21707 2009.
ISSN: ISSN 0021-9258
PubMed: 19535341
DOI: 10.1074/JBC.M109.002709