Molybdenum in PDB 1e61: Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer

All present enzymatic activity of Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer:
1.7.2.3; 1.8.5.3;

The structure of Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer, PDB code: 1e61 was solved by S.Bailey, B.Bennett, B.Adams, A.T.Smith, R.C.Bray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.189, 118.141, 235.163, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21.6

The binding sites of Molybdenum atom in the Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer (pdb code 1e61). This binding sites where shown within 5.0 Angstroms radius around Molybdenum atom.
In total 4 binding sites of Molybdenum where determined in the Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer, PDB code: 1e61:
Jump to Molybdenum binding site number: 1; 2; 3; 4;

Molybdenum binding site 1 out of 4 in the Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 1 of Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer within 5.0Å range: probe atom residue distance (Å) B Occ A:Mo803 b:9.8 occ:0.55 MO A:2MO803 0.0 9.8 0.6 MO A:2MO803 1.5 11.6 0.5 OG A:SER147 1.9 9.1 1.0 OT1 A:2MO803 1.9 15.3 1.0 S13 A:PGD802 2.1 8.8 1.0 S12 A:PGD802 2.4 10.3 1.0 S13 A:PGD801 2.5 8.0 1.0 S12 A:PGD801 2.7 8.7 1.0 CB A:SER147 3.3 8.9 1.0 C13 A:PGD802 3.5 10.0 1.0 C12 A:PGD802 3.6 11.3 1.0 C13 A:PGD801 3.7 8.0 1.0 C12 A:PGD801 3.8 7.8 1.0 NE1 A:TRP116 3.8 10.9 1.0 CA A:SER147 4.0 8.0 1.0 N A:SER147 4.2 8.9 1.0 CE1 A:HIS649 4.3 9.5 1.0 OH A:TYR114 4.3 22.9 1.0 CE1 A:HIS643 4.4 7.3 1.0 NE2 A:HIS649 4.5 8.4 1.0 CE2 A:TRP116 4.6 10.7 1.0 CZ2 A:TRP116 4.7 11.0 1.0 CD1 A:TRP116 4.8 11.3 1.0 C14 A:PGD802 4.9 8.9 1.0 C A:TYR146 4.9 8.3 1.0

Molybdenum binding site 2 out of 4 in the Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 2 of Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer within 5.0Å range: probe atom residue distance (Å) B Occ A:Mo803 b:11.6 occ:0.45 MO A:2MO803 0.0 11.6 0.5 MO A:2MO803 1.5 9.8 0.6 OT1 A:2MO803 1.7 15.3 1.0 OG A:SER147 1.9 9.1 1.0 S12 A:PGD801 2.2 8.7 1.0 S13 A:PGD801 2.5 8.0 1.0 OH A:TYR114 3.0 22.9 1.0 CB A:SER147 3.2 8.9 1.0 C12 A:PGD801 3.3 7.8 1.0 C13 A:PGD801 3.4 8.0 1.0 N A:SER147 3.4 8.9 1.0 S13 A:PGD802 3.5 8.8 1.0 CA A:SER147 3.7 8.0 1.0 S12 A:PGD802 3.7 10.3 1.0 C A:TYR146 4.0 8.3 1.0 NE1 A:TRP116 4.0 10.9 1.0 CZ A:TYR114 4.2 20.4 1.0 N A:TYR146 4.4 7.2 1.0 CB A:TYR146 4.4 7.8 1.0 CA A:TYR146 4.5 7.6 1.0 CE2 A:TYR114 4.7 19.5 1.0 O A:TYR146 4.7 7.9 1.0 C11 A:PGD801 4.7 6.9 1.0 CD1 A:TRP116 4.8 11.3 1.0 C14 A:PGD801 4.8 7.7 1.0 OD1 A:ASP145 4.8 10.6 1.0 C13 A:PGD802 4.9 10.0 1.0 CB A:ASP145 5.0 9.9 1.0 CE1 A:HIS649 5.0 9.5 1.0

Molybdenum binding site 3 out of 4 in the Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 3 of Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer within 5.0Å range: probe atom residue distance (Å) B Occ C:Mo803 b:15.7 occ:0.55 MO C:2MO803 0.0 15.7 0.6 MO C:2MO803 1.5 13.1 0.5 OT1 C:2MO803 1.9 17.4 1.0 OG C:SER147 1.9 14.9 1.0 S13 C:PGD802 2.0 13.5 1.0 S12 C:PGD802 2.3 12.5 1.0 S13 C:PGD801 2.5 8.6 1.0 S12 C:PGD801 2.8 10.9 1.0 CB C:SER147 3.2 12.1 1.0 C13 C:PGD802 3.4 11.6 1.0 C12 C:PGD802 3.5 12.1 1.0 C13 C:PGD801 3.7 9.7 1.0 C12 C:PGD801 3.8 10.4 1.0 NE1 C:TRP116 3.9 11.5 1.0 CA C:SER147 3.9 9.7 1.0 N C:SER147 4.2 11.7 1.0 CE1 C:HIS643 4.3 8.0 1.0 CE1 C:HIS649 4.3 10.5 1.0 OH C:TYR114 4.4 27.5 1.0 NE2 C:HIS649 4.4 10.4 1.0 CE2 C:TRP116 4.7 11.9 1.0 CZ2 C:TRP116 4.7 10.7 1.0 C14 C:PGD802 4.8 10.9 1.0 CD1 C:TRP116 4.9 11.9 1.0 C C:TYR146 4.9 12.2 1.0 C11 C:PGD802 5.0 13.0 1.0

Molybdenum binding site 4 out of 4 in the Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 4 of Oxidized Dmso Reductase Exposed to Hepes - Structure II Buffer within 5.0Å range: probe atom residue distance (Å) B Occ C:Mo803 b:13.1 occ:0.45 MO C:2MO803 0.0 13.1 0.5 MO C:2MO803 1.5 15.7 0.6 OT1 C:2MO803 1.7 17.4 1.0 OG C:SER147 2.0 14.9 1.0 S12 C:PGD801 2.2 10.9 1.0 S13 C:PGD801 2.5 8.6 1.0 OH C:TYR114 3.0 27.5 1.0 CB C:SER147 3.2 12.1 1.0 S13 C:PGD802 3.3 13.5 1.0 C12 C:PGD801 3.4 10.4 1.0 C13 C:PGD801 3.4 9.7 1.0 N C:SER147 3.4 11.7 1.0 S12 C:PGD802 3.6 12.5 1.0 CA C:SER147 3.7 9.7 1.0 NE1 C:TRP116 4.0 11.5 1.0 C C:TYR146 4.1 12.2 1.0 CZ C:TYR114 4.2 24.9 1.0 N C:TYR146 4.4 12.0 1.0 CB C:TYR146 4.5 11.7 1.0 CA C:TYR146 4.6 12.2 1.0 CE2 C:TYR114 4.7 24.2 1.0 O C:TYR146 4.7 12.8 1.0 C11 C:PGD801 4.7 8.4 1.0 CD1 C:TRP116 4.7 11.9 1.0 C14 C:PGD801 4.8 10.7 1.0 C13 C:PGD802 4.8 11.6 1.0 OD1 C:ASP145 4.9 13.3 1.0 C12 C:PGD802 5.0 12.1 1.0 NE2 C:HIS649 5.0 10.4 1.0

R.C.Bray, B.Adams, A.T.Smith, B.Bennett, S.Bailey. Reversible Dissociation of Thiolate Ligands From Molybdenum in An Enzyme of the Dimethyl Sulfoxide Reductase Family Biochemistry V. 39 11258 2000.
ISSN: ISSN 0006-2960
PubMed: 10985771
DOI: 10.1021/BI0000521