Molybdenum in the structure of Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase From Pelobacter Acidigallici (pdb 1ti2)

The binding sites of Molybdenum atom in the structure of Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase From Pelobacter Acidigallici (pdb code 1ti2). This binding sites where shown with 5.0 Angstroms radius around Molybdenum atom. The 1ti2 structure was solved by A.MESSERSCHMIDT, H.NIESSEN, D.ABT, O.EINSLE, B.SCHINK, P.M.H.KRONECK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.0-2.4 Space group P1 a (A) 174.022 b (A) 179.641 c (A) 181.225 alpha (°) 63.69 beta (°) 63.98 gamma (°) 64.90 Rfactor (%) 19.8 Rfree (%) 25.4 Molybdenum Binding Sites: Molybdenum binding site 1 out of 6 in 1ti2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Molybdenum in the PDB 1ti2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His144, A: Asp174, A: Ser175, A: His738, A: His744, A: Act903, A: Mgd900, A: Mgd901, conact list: Atom Atom Distance (A) Mo NE2 A:His144 3.96 Mo CD2 A:His144 4.88 Mo CE1 A:His144 4.86 Mo OD2 A:Asp174 4.85 Mo OD1 A:Asp174 3.73 Mo CG A:Asp174 4.37 Mo N A:Ser175 4.06 Mo CB A:Ser175 3.14 Mo OG A:Ser175 1.85 Mo CA A:Ser175 3.80 Mo NE2 A:His738 4.72 Mo ND1 A:His738 4.93 Mo CE1 A:His738 3.96 Mo NE2 A:His744 4.39 Mo O A:Act903 1.78 Mo CH3 A:Act903 3.95 Mo C A:Act903 3.03 Mo OXT A:Act903 3.87 Mo S13 A:Mgd900 2.39 Mo C13 A:Mgd900 3.68 Mo C12 A:Mgd900 3.73 Mo S12 A:Mgd900 2.45 Mo S13 A:Mgd901 2.49 Mo C13 A:Mgd901 3.75 Mo C12 A:Mgd901 3.71 Mo S12 A:Mgd901 2.39 interactive model: Molybdenum binding site 2 out of 6 in 1ti2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Molybdenum in the PDB 1ti2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: His144, C: Asp174, C: Ser175, C: Arg359, C: His738, C: His744, C: Act903, C: Mgd900, C: Mgd901, conact list: Atom Atom Distance (A) Mo NE2 C:His144 3.89 Mo CD2 C:His144 4.58 Mo CE1 C:His144 4.97 Mo OD2 C:Asp174 4.96 Mo OD1 C:Asp174 3.56 Mo CG C:Asp174 4.37 Mo N C:Ser175 4.04 Mo CB C:Ser175 3.13 Mo OG C:Ser175 1.83 Mo CA C:Ser175 3.81 Mo NH2 C:Arg359 4.99 Mo NE2 C:His738 4.69 Mo ND1 C:His738 4.91 Mo CE1 C:His738 3.94 Mo NE2 C:His744 4.38 Mo O C:Act903 1.78 Mo CH3 C:Act903 3.95 Mo C C:Act903 3.02 Mo OXT C:Act903 3.85 Mo S13 C:Mgd900 2.42 Mo C13 C:Mgd900 3.72 Mo C12 C:Mgd900 3.77 Mo S12 C:Mgd900 2.47 Mo S13 C:Mgd901 2.44 Mo C13 C:Mgd901 3.68 Mo C12 C:Mgd901 3.66 Mo S12 C:Mgd901 2.40 interactive model: Molybdenum binding site 3 out of 6 in 1ti2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Molybdenum in the PDB 1ti2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: E: His144, E: Asp174, E: Ser175, E: His738, E: His744, E: Act903, E: Mgd900, E: Mgd901, conact list: Atom Atom Distance (A) Mo NE2 E:His144 4.16 Mo CD2 E:His144 5.00 Mo C E:Asp174 4.98 Mo OD1 E:Asp174 3.85 Mo CG E:Asp174 4.51 Mo N E:Ser175 4.06 Mo CB E:Ser175 3.15 Mo OG E:Ser175 1.85 Mo CA E:Ser175 3.77 Mo NE2 E:His738 4.82 Mo ND1 E:His738 4.94 Mo CE1 E:His738 4.02 Mo NE2 E:His744 4.40 Mo O E:Act903 1.78 Mo CH3 E:Act903 3.86 Mo C E:Act903 3.02 Mo OXT E:Act903 3.92 Mo S13 E:Mgd900 2.39 Mo C13 E:Mgd900 3.68 Mo C12 E:Mgd900 3.73 Mo S12 E:Mgd900 2.45 Mo S13 E:Mgd901 2.47 Mo C13 E:Mgd901 3.71 Mo C12 E:Mgd901 3.67 Mo S12 E:Mgd901 2.38 interactive model: Molybdenum binding site 4 out of 6 in 1ti2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Molybdenum in the PDB 1ti2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: G: His144, G: Asp174, G: Ser175, G: His738, G: His744, G: Act903, G: Mgd900, G: Mgd901, conact list: Atom Atom Distance (A) Mo NE2 G:His144 3.90 Mo CD2 G:His144 4.68 Mo CE1 G:His144 4.91 Mo OD2 G:Asp174 4.96 Mo OD1 G:Asp174 3.46 Mo CG G:Asp174 4.35 Mo N G:Ser175 4.05 Mo CB G:Ser175 3.14 Mo OG G:Ser175 1.84 Mo CA G:Ser175 3.78 Mo NE2 G:His738 4.66 Mo ND1 G:His738 4.93 Mo CE1 G:His738 3.93 Mo NE2 G:His744 4.32 Mo O G:Act903 1.77 Mo CH3 G:Act903 3.91 Mo C G:Act903 3.01 Mo OXT G:Act903 3.86 Mo S13 G:Mgd900 2.39 Mo C13 G:Mgd900 3.68 Mo C12 G:Mgd900 3.73 Mo S12 G:Mgd900 2.45 Mo S13 G:Mgd901 2.48 Mo C13 G:Mgd901 3.71 Mo C12 G:Mgd901 3.67 Mo S12 G:Mgd901 2.40 interactive model: Molybdenum binding site 5 out of 6 in 1ti2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Molybdenum in the PDB 1ti2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: I: His144, I: Asp174, I: Ser175, I: His738, I: His744, I: Act903, I: Mgd900, I: Mgd901, conact list: Atom Atom Distance (A) Mo NE2 I:His144 3.88 Mo CD2 I:His144 4.82 Mo CE1 I:His144 4.76 Mo OD2 I:Asp174 4.97 Mo OD1 I:Asp174 3.80 Mo CG I:Asp174 4.45 Mo N I:Ser175 4.03 Mo CB I:Ser175 3.14 Mo OG I:Ser175 1.84 Mo CA I:Ser175 3.76 Mo NE2 I:His738 4.85 Mo ND1 I:His738 4.95 Mo CE1 I:His738 4.03 Mo NE2 I:His744 4.34 Mo O I:Act903 1.78 Mo CH3 I:Act903 3.92 Mo C I:Act903 3.02 Mo OXT I:Act903 3.87 Mo S13 I:Mgd900 2.39 Mo C13 I:Mgd900 3.68 Mo C12 I:Mgd900 3.73 Mo S12 I:Mgd900 2.44 Mo S13 I:Mgd901 2.46 Mo C13 I:Mgd901 3.72 Mo C12 I:Mgd901 3.69 Mo S12 I:Mgd901 2.40 interactive model: Molybdenum binding site 6 out of 6 in 1ti2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Molybdenum in the PDB 1ti2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: K: His144, K: Asp174, K: Ser175, K: His738, K: His744, K: Act903, K: Mgd900, K: Mgd901, conact list: Atom Atom Distance (A) Mo NE2 K:His144 4.02 Mo CD2 K:His144 4.73 Mo OD1 K:Asp174 3.71 Mo CG K:Asp174 4.47 Mo N K:Ser175 4.06 Mo CB K:Ser175 3.15 Mo OG K:Ser175 1.85 Mo CA K:Ser175 3.79 Mo NE2 K:His738 4.72 Mo ND1 K:His738 4.87 Mo CE1 K:His738 3.94 Mo NE2 K:His744 4.28 Mo O K:Act903 1.76 Mo CH3 K:Act903 3.91 Mo C K:Act903 3.00 Mo OXT K:Act903 3.84 Mo S13 K:Mgd900 2.42 Mo C13 K:Mgd900 3.70 Mo C12 K:Mgd900 3.73 Mo S12 K:Mgd900 2.43 Mo S13 K:Mgd901 2.43 Mo C13 K:Mgd901 3.69 Mo C12 K:Mgd901 3.66 Mo S12 K:Mgd901 2.38 interactive model: