Molybdenum in PDB 3etr: Crystal Structure of Xanthine Oxidase in Complex with Lumazine

The structure of Crystal Structure of Xanthine Oxidase in Complex with Lumazine, PDB code: 3etr was solved by J.M.Pauff, H.Cao, R.Hille, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	133.190, 73.491, 146.505, 90.00, 98.68, 90.00
R / Rfree (%)	19.7 / 26.7

The structure of Crystal Structure of Xanthine Oxidase in Complex with Lumazine also contains other interesting chemical elements:

Iron	(Fe)	8 atoms
Calcium	(Ca)	1 atom

The binding sites of Molybdenum atom in the Crystal Structure of Xanthine Oxidase in Complex with Lumazine (pdb code 3etr). This binding sites where shown within 5.0 Angstroms radius around Molybdenum atom.
In total 2 binding sites of Molybdenum where determined in the Crystal Structure of Xanthine Oxidase in Complex with Lumazine, PDB code: 3etr:
Jump to Molybdenum binding site number: 1; 2;

Molybdenum binding site 1 out of 2 in the Crystal Structure of Xanthine Oxidase in Complex with Lumazine


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 1 of Crystal Structure of Xanthine Oxidase in Complex with Lumazine within 5.0Å range: probe atom residue distance (Å) B Occ C:Mo1327 b:67.3 occ:1.00 MO C:MOS1327 0.0 67.3 1.0 O2 C:MOS1327 1.8 61.5 1.0 S2' C:MTE1326 1.9 41.1 1.0 O1 C:MOS1327 2.1 61.3 1.0 S C:MOS1327 2.1 22.9 1.0 S1' C:MTE1326 2.6 32.7 1.0 C2' C:MTE1326 2.6 33.0 1.0 C1' C:MTE1326 2.8 29.9 1.0 N C:ALA1079 3.7 23.6 1.0 CD C:GLU1261 3.8 27.2 1.0 CA C:ALA1078 3.8 22.1 1.0 C3' C:MTE1326 3.9 31.9 1.0 CG C:GLU1261 3.9 26.7 1.0 C4' C:MTE1326 4.0 32.4 1.0 OE1 C:GLU1261 4.1 29.4 1.0 OE2 C:GLU1261 4.1 27.2 1.0 C C:ALA1078 4.1 22.6 1.0 N C:SER1080 4.2 24.3 1.0 C6 C:MTE1326 4.3 26.2 1.0 CB C:ALA1078 4.4 20.3 1.0 CA C:ALA1079 4.6 23.6 1.0 O C:THR1077 4.8 23.3 1.0 CA C:ARG912 4.9 18.7 1.0 N C:GLY799 4.9 17.3 1.0 O3' C:MTE1326 4.9 28.7 1.0 OG C:SER1080 4.9 26.1 1.0 C C:ALA1079 4.9 24.3 1.0 N C:ALA1078 4.9 21.9 1.0 N5 C:MTE1326 5.0 23.4 1.0

Molybdenum binding site 2 out of 2 in the Crystal Structure of Xanthine Oxidase in Complex with Lumazine


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 2 of Crystal Structure of Xanthine Oxidase in Complex with Lumazine within 5.0Å range: probe atom residue distance (Å) B Occ N:Mo1327 b:45.6 occ:1.00 MO N:MOS1327 0.0 45.6 1.0 O2 N:MOS1327 1.7 48.8 1.0 O1 N:MOS1327 2.0 46.8 1.0 S N:MOS1327 2.4 54.9 1.0 S1' N:MTE1326 2.4 29.7 1.0 S2' N:MTE1326 2.7 33.7 1.0 C1' N:MTE1326 3.5 28.4 1.0 C2' N:MTE1326 3.5 31.9 1.0 OE2 N:GLU1261 3.8 24.3 1.0 CA N:GLY799 4.0 17.5 1.0 N N:GLY799 4.0 16.8 1.0 CA N:ALA1078 4.1 22.5 1.0 CD N:GLU1261 4.2 23.9 1.0 C9A N:LUZ1 4.2 31.0 1.0 N N:ALA1079 4.2 22.8 1.0 N N:ARG912 4.2 19.4 1.0 C N:PHE798 4.3 18.2 1.0 CA N:ARG912 4.3 20.4 1.0 O N:PHE798 4.4 18.5 1.0 CB N:ALA1078 4.4 20.3 1.0 CG N:GLU1261 4.5 20.7 1.0 NE2 N:GLN767 4.5 20.4 1.0 C N:ALA1078 4.7 23.4 1.0 C5A N:LUZ1 4.7 32.0 1.0 OE2 N:GLU802 4.8 33.5 1.0 OE1 N:GLU1261 4.8 27.9 1.0 C6 N:MTE1326 4.9 29.3 1.0 C3' N:MTE1326 4.9 31.8 1.0

J.M.Pauff, H.Cao, R.Hille. Substrate Orientation and Catalysis at the Molybdenum Site in Xanthine Oxidase: Crystal Structures in Complex with Xanthine and Lumazine. J.Biol.Chem. V. 284 8760 2009.
ISSN: ISSN 0021-9258
PubMed: 19109252
DOI: 10.1074/JBC.M804517200