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

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 1vlf). This binding sites where shown with 5.0 Angstroms radius around Molybdenum atom. The 1vlf 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 1vlf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Molybdenum in the PDB 1vlf. 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: M: His144, M: Asp174, M: Ser175, M: His738, M: His744, M: Mgd900, M: Mgd902, M: Btt950, conact list: Atom Atom Distance (A) Mo NE2 M:His144 3.92 Mo CD2 M:His144 4.72 Mo CE1 M:His144 4.89 Mo OD2 M:Asp174 4.80 Mo C M:Asp174 4.93 Mo OD1 M:Asp174 3.75 Mo CG M:Asp174 4.34 Mo N M:Ser175 3.95 Mo CB M:Ser175 3.09 Mo OG M:Ser175 1.83 Mo CA M:Ser175 3.65 Mo NE2 M:His738 4.74 Mo ND1 M:His738 4.92 Mo CE1 M:His738 3.96 Mo NE2 M:His744 4.24 Mo CE1 M:His744 4.98 Mo S13 M:Mgd900 2.39 Mo C13 M:Mgd900 3.63 Mo C12 M:Mgd900 3.66 Mo S12 M:Mgd900 2.43 Mo S13 M:Mgd902 2.43 Mo C13 M:Mgd902 3.64 Mo C12 M:Mgd902 3.62 Mo S12 M:Mgd902 2.39 Mo C6 M:Btt950 4.02 Mo O5 M:Btt950 2.32 Mo C5 M:Btt950 3.29 Mo C4 M:Btt950 4.46 Mo O4 M:Btt950 4.52 interactive model: Molybdenum binding site 2 out of 6 in 1vlf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Molybdenum in the PDB 1vlf. 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: O: His144, O: Asp174, O: Ser175, O: His738, O: His744, O: Mgd900, O: Mgd902, O: Btt950, conact list: Atom Atom Distance (A) Mo NE2 O:His144 3.81 Mo CD2 O:His144 4.61 Mo CE1 O:His144 4.79 Mo OD2 O:Asp174 4.78 Mo C O:Asp174 4.94 Mo OD1 O:Asp174 3.89 Mo CG O:Asp174 4.37 Mo N O:Ser175 3.97 Mo CB O:Ser175 3.11 Mo OG O:Ser175 1.84 Mo CA O:Ser175 3.69 Mo NE2 O:His738 4.78 Mo ND1 O:His738 4.90 Mo CE1 O:His738 3.95 Mo NE2 O:His744 4.30 Mo S13 O:Mgd900 2.38 Mo C13 O:Mgd900 3.64 Mo C12 O:Mgd900 3.68 Mo S12 O:Mgd900 2.43 Mo S13 O:Mgd902 2.41 Mo C11 O:Mgd902 4.98 Mo C13 O:Mgd902 3.61 Mo C12 O:Mgd902 3.58 Mo S12 O:Mgd902 2.36 Mo C6 O:Btt950 4.08 Mo O5 O:Btt950 2.39 Mo C5 O:Btt950 3.36 Mo C4 O:Btt950 4.52 Mo O4 O:Btt950 4.58 interactive model: Molybdenum binding site 3 out of 6 in 1vlf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Molybdenum in the PDB 1vlf. 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: Q: His144, Q: Asp174, Q: Ser175, Q: His738, Q: His744, Q: Mgd900, Q: Mgd902, Q: Btt950, conact list: Atom Atom Distance (A) Mo NE2 Q:His144 3.90 Mo CD2 Q:His144 4.67 Mo CE1 Q:His144 4.89 Mo OD2 Q:Asp174 4.77 Mo C Q:Asp174 4.92 Mo OD1 Q:Asp174 3.73 Mo CG Q:Asp174 4.31 Mo N Q:Ser175 3.95 Mo CB Q:Ser175 3.10 Mo OG Q:Ser175 1.84 Mo CA Q:Ser175 3.66 Mo NE2 Q:His738 4.78 Mo ND1 Q:His738 4.93 Mo CE1 Q:His738 3.98 Mo NE2 Q:His744 4.31 Mo S13 Q:Mgd900 2.38 Mo C13 Q:Mgd900 3.61 Mo C12 Q:Mgd900 3.64 Mo S12 Q:Mgd900 2.41 Mo S13 Q:Mgd902 2.43 Mo C11 Q:Mgd902 5.00 Mo C13 Q:Mgd902 3.62 Mo C12 Q:Mgd902 3.59 Mo S12 Q:Mgd902 2.37 Mo C6 Q:Btt950 4.04 Mo O5 Q:Btt950 2.32 Mo C5 Q:Btt950 3.31 Mo C4 Q:Btt950 4.47 Mo O4 Q:Btt950 4.53 interactive model: Molybdenum binding site 4 out of 6 in 1vlf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Molybdenum in the PDB 1vlf. 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: S: His144, S: Asp174, S: Ser175, S: His738, S: His744, S: Mgd900, S: Mgd902, S: Btt950, conact list: Atom Atom Distance (A) Mo NE2 S:His144 3.84 Mo CD2 S:His144 4.62 Mo CE1 S:His144 4.82 Mo OD2 S:Asp174 4.97 Mo C S:Asp174 4.94 Mo OD1 S:Asp174 3.78 Mo CG S:Asp174 4.43 Mo N S:Ser175 3.99 Mo CB S:Ser175 3.11 Mo OG S:Ser175 1.83 Mo CA S:Ser175 3.70 Mo NE2 S:His738 4.73 Mo ND1 S:His738 4.91 Mo CE1 S:His738 3.94 Mo NE2 S:His744 4.26 Mo CE1 S:His744 4.97 Mo S13 S:Mgd900 2.40 Mo C13 S:Mgd900 3.63 Mo C12 S:Mgd900 3.66 Mo S12 S:Mgd900 2.41 Mo S13 S:Mgd902 2.41 Mo C13 S:Mgd902 3.63 Mo C12 S:Mgd902 3.61 Mo S12 S:Mgd902 2.38 Mo C6 S:Btt950 4.10 Mo O5 S:Btt950 2.39 Mo C5 S:Btt950 3.36 Mo C4 S:Btt950 4.51 Mo O4 S:Btt950 4.55 interactive model: Molybdenum binding site 5 out of 6 in 1vlf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Molybdenum in the PDB 1vlf. 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: U: His144, U: Asp174, U: Ser175, U: His738, U: His744, U: Mgd900, U: Mgd902, U: Btt950, conact list: Atom Atom Distance (A) Mo NE2 U:His144 3.83 Mo CD2 U:His144 4.62 Mo CE1 U:His144 4.80 Mo OD2 U:Asp174 4.92 Mo C U:Asp174 4.93 Mo OD1 U:Asp174 3.74 Mo CG U:Asp174 4.38 Mo N U:Ser175 3.98 Mo CB U:Ser175 3.11 Mo OG U:Ser175 1.83 Mo CA U:Ser175 3.70 Mo NE2 U:His738 4.73 Mo ND1 U:His738 4.87 Mo CE1 U:His738 3.92 Mo NE2 U:His744 4.23 Mo CE1 U:His744 4.91 Mo S13 U:Mgd900 2.39 Mo C13 U:Mgd900 3.62 Mo C12 U:Mgd900 3.65 Mo S12 U:Mgd900 2.41 Mo S13 U:Mgd902 2.42 Mo C13 U:Mgd902 3.65 Mo C12 U:Mgd902 3.63 Mo S12 U:Mgd902 2.38 Mo C6 U:Btt950 4.17 Mo O5 U:Btt950 2.40 Mo C5 U:Btt950 3.40 Mo C4 U:Btt950 4.52 Mo O4 U:Btt950 4.55 interactive model: Molybdenum binding site 6 out of 6 in 1vlf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Molybdenum in the PDB 1vlf. 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: W: His144, W: Asp174, W: Ser175, W: His738, W: His744, W: Mgd900, W: Mgd902, W: Btt950, conact list: Atom Atom Distance (A) Mo NE2 W:His144 3.86 Mo CD2 W:His144 4.66 Mo CE1 W:His144 4.85 Mo OD2 W:Asp174 4.91 Mo C W:Asp174 4.91 Mo OD1 W:Asp174 3.82 Mo CG W:Asp174 4.40 Mo N W:Ser175 4.00 Mo CB W:Ser175 3.13 Mo OG W:Ser175 1.85 Mo CA W:Ser175 3.72 Mo NE2 W:His738 4.79 Mo ND1 W:His738 4.90 Mo CE1 W:His738 3.96 Mo NE2 W:His744 4.24 Mo CE1 W:His744 4.96 Mo S13 W:Mgd900 2.39 Mo C13 W:Mgd900 3.61 Mo C12 W:Mgd900 3.65 Mo S12 W:Mgd900 2.42 Mo S13 W:Mgd902 2.42 Mo C13 W:Mgd902 3.64 Mo C12 W:Mgd902 3.63 Mo S12 W:Mgd902 2.39 Mo C6 W:Btt950 4.10 Mo O5 W:Btt950 2.39 Mo C5 W:Btt950 3.36 Mo C4 W:Btt950 4.51 Mo O4 W:Btt950 4.56 interactive model: