Molybdenum in the structure of Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase From Pelobacter Acidigallici Complexed With Inhibitor 1,2,4,5-Tetrahydroxy-Benzene (pdb 1ti6)

The binding sites of Molybdenum atom in the structure of Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase From Pelobacter Acidigallici Complexed With Inhibitor 1,2,4,5-Tetrahydroxy-Benzene (pdb code 1ti6). This binding sites where shown with 5.0 Angstroms radius around Molybdenum atom. The 1ti6 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) 25.0-2.0 Space group P1 a (A) 172.575 b (A) 178.437 c (A) 179.665 alpha (°) 63.83 beta (°) 64.40 gamma (°) 65.04 Rfactor (%) 17.2 Rfree (%) 20.3 Molybdenum Binding Sites: Molybdenum binding site 1 out of 6 in 1ti6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Molybdenum in the PDB 1ti6. 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: Mgd900, A: Mgd902, A: Btt950, conact list: Atom Atom Distance (A) Mo NE2 A:His144 3.85 Mo CD2 A:His144 4.69 Mo CE1 A:His144 4.78 Mo OD2 A:Asp174 4.90 Mo C A:Asp174 4.94 Mo OD1 A:Asp174 3.80 Mo CG A:Asp174 4.38 Mo N A:Ser175 3.96 Mo CB A:Ser175 3.10 Mo OG A:Ser175 1.84 Mo CA A:Ser175 3.68 Mo NE2 A:His738 4.76 Mo ND1 A:His738 4.89 Mo CE1 A:His738 3.94 Mo NE2 A:His744 4.25 Mo S13 A:Mgd900 2.37 Mo C13 A:Mgd900 3.62 Mo C12 A:Mgd900 3.65 Mo S12 A:Mgd900 2.42 Mo S13 A:Mgd902 2.41 Mo C11 A:Mgd902 5.00 Mo C13 A:Mgd902 3.61 Mo C12 A:Mgd902 3.58 Mo S12 A:Mgd902 2.37 Mo C6 A:Btt950 4.07 Mo O5 A:Btt950 2.33 Mo C5 A:Btt950 3.31 Mo C4 A:Btt950 4.45 Mo O4 A:Btt950 4.49 interactive model: Molybdenum binding site 2 out of 6 in 1ti6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Molybdenum in the PDB 1ti6. 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: His738, C: His744, C: Mgd900, C: Mgd902, C: Btt950, conact list: Atom Atom Distance (A) Mo NE2 C:His144 3.92 Mo CD2 C:His144 4.66 Mo CE1 C:His144 4.94 Mo OD2 C:Asp174 4.88 Mo C C:Asp174 4.94 Mo OD1 C:Asp174 3.79 Mo CG C:Asp174 4.38 Mo N C:Ser175 3.98 Mo CB C:Ser175 3.12 Mo OG C:Ser175 1.84 Mo CA C:Ser175 3.70 Mo NE2 C:His738 4.74 Mo ND1 C:His738 4.87 Mo CE1 C:His738 3.93 Mo NE2 C:His744 4.25 Mo CE1 C:His744 4.97 Mo S13 C:Mgd900 2.38 Mo C13 C:Mgd900 3.63 Mo C12 C:Mgd900 3.67 Mo S12 C:Mgd900 2.43 Mo S13 C:Mgd902 2.42 Mo C13 C:Mgd902 3.65 Mo C12 C:Mgd902 3.63 Mo S12 C:Mgd902 2.39 Mo C6 C:Btt950 4.05 Mo O5 C:Btt950 2.41 Mo C5 C:Btt950 3.35 Mo C4 C:Btt950 4.54 Mo O4 C:Btt950 4.62 interactive model: Molybdenum binding site 3 out of 6 in 1ti6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Molybdenum in the PDB 1ti6. 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: Mgd900, E: Mgd902, E: Btt950, conact list: Atom Atom Distance (A) Mo NE2 E:His144 3.90 Mo CD2 E:His144 4.69 Mo CE1 E:His144 4.88 Mo OD2 E:Asp174 4.86 Mo C E:Asp174 4.97 Mo OD1 E:Asp174 3.84 Mo CG E:Asp174 4.40 Mo N E:Ser175 3.99 Mo CB E:Ser175 3.11 Mo OG E:Ser175 1.84 Mo CA E:Ser175 3.70 Mo NE2 E:His738 4.78 Mo ND1 E:His738 4.90 Mo CE1 E:His738 3.96 Mo NE2 E:His744 4.29 Mo S13 E:Mgd900 2.38 Mo C13 E:Mgd900 3.64 Mo C12 E:Mgd900 3.68 Mo S12 E:Mgd900 2.43 Mo S13 E:Mgd902 2.41 Mo C13 E:Mgd902 3.62 Mo C12 E:Mgd902 3.59 Mo S12 E:Mgd902 2.38 Mo C6 E:Btt950 3.91 Mo O5 E:Btt950 2.27 Mo C5 E:Btt950 3.20 Mo C4 E:Btt950 4.40 Mo O4 E:Btt950 4.49 interactive model: Molybdenum binding site 4 out of 6 in 1ti6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Molybdenum in the PDB 1ti6. 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: Mgd900, G: Mgd902, G: Btt950, conact list: Atom Atom Distance (A) Mo NE2 G:His144 3.82 Mo CD2 G:His144 4.66 Mo CE1 G:His144 4.76 Mo OD2 G:Asp174 4.92 Mo C G:Asp174 4.95 Mo OD1 G:Asp174 3.58 Mo CG G:Asp174 4.35 Mo N G:Ser175 4.00 Mo CB G:Ser175 3.11 Mo OG G:Ser175 1.83 Mo CA G:Ser175 3.69 Mo NE2 G:His738 4.73 Mo ND1 G:His738 4.87 Mo CE1 G:His738 3.92 Mo NE2 G:His744 4.27 Mo S13 G:Mgd900 2.37 Mo C13 G:Mgd900 3.64 Mo C12 G:Mgd900 3.68 Mo S12 G:Mgd900 2.44 Mo S13 G:Mgd902 2.43 Mo C11 G:Mgd902 5.00 Mo C13 G:Mgd902 3.63 Mo C12 G:Mgd902 3.60 Mo S12 G:Mgd902 2.38 Mo C6 G:Btt950 4.03 Mo O5 G:Btt950 2.32 Mo C5 G:Btt950 3.30 Mo C4 G:Btt950 4.47 Mo O4 G:Btt950 4.52 interactive model: Molybdenum binding site 5 out of 6 in 1ti6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Molybdenum in the PDB 1ti6. 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: Mgd900, I: Mgd902, I: Btt950, conact list: Atom Atom Distance (A) Mo NE2 I:His144 3.88 Mo CD2 I:His144 4.70 Mo CE1 I:His144 4.85 Mo OD2 I:Asp174 4.88 Mo C I:Asp174 4.93 Mo OD1 I:Asp174 3.80 Mo CG I:Asp174 4.39 Mo N I:Ser175 3.97 Mo CB I:Ser175 3.11 Mo OG I:Ser175 1.84 Mo CA I:Ser175 3.67 Mo NE2 I:His738 4.71 Mo ND1 I:His738 4.88 Mo CE1 I:His738 3.91 Mo NE2 I:His744 4.22 Mo CE1 I:His744 4.99 Mo S13 I:Mgd900 2.40 Mo C13 I:Mgd900 3.65 Mo C12 I:Mgd900 3.69 Mo S12 I:Mgd900 2.43 Mo S13 I:Mgd902 2.42 Mo C13 I:Mgd902 3.64 Mo C12 I:Mgd902 3.61 Mo S12 I:Mgd902 2.38 Mo C6 I:Btt950 4.07 Mo O5 I:Btt950 2.33 Mo C5 I:Btt950 3.33 Mo C4 I:Btt950 4.47 Mo O4 I:Btt950 4.52 interactive model: Molybdenum binding site 6 out of 6 in 1ti6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Molybdenum in the PDB 1ti6. 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: Mgd900, K: Mgd902, K: Btt950, conact list: Atom Atom Distance (A) Mo NE2 K:His144 3.84 Mo CD2 K:His144 4.62 Mo CE1 K:His144 4.82 Mo OD2 K:Asp174 4.89 Mo C K:Asp174 4.94 Mo OD1 K:Asp174 3.79 Mo CG K:Asp174 4.38 Mo N K:Ser175 3.95 Mo CB K:Ser175 3.10 Mo OG K:Ser175 1.84 Mo CA K:Ser175 3.67 Mo NE2 K:His738 4.80 Mo ND1 K:His738 4.94 Mo CE1 K:His738 3.99 Mo NE2 K:His744 4.26 Mo CE1 K:His744 4.99 Mo S13 K:Mgd900 2.39 Mo C13 K:Mgd900 3.61 Mo C12 K:Mgd900 3.64 Mo S12 K:Mgd900 2.42 Mo S13 K:Mgd902 2.41 Mo C11 K:Mgd902 4.98 Mo C13 K:Mgd902 3.61 Mo C12 K:Mgd902 3.57 Mo S12 K:Mgd902 2.36 Mo C6 K:Btt950 4.02 Mo O5 K:Btt950 2.38 Mo C5 K:Btt950 3.36 Mo C4 K:Btt950 4.55 Mo O4 K:Btt950 4.64 interactive model: