Molybdenum in the structure of Crystal Structure of Quinoline 2-Oxidoreductase From Pseudomonas Putida 86 (pdb 1t3q)

The binding sites of Molybdenum atom in the structure of Crystal Structure of Quinoline 2-Oxidoreductase From Pseudomonas Putida 86 (pdb code 1t3q). This binding sites where shown with 5.0 Angstroms radius around Molybdenum atom. The 1t3q structure was solved by I.BONIN, B.M.MARTINS, V.PURVANOV, S.FETZNER, R.HUBER, H.DOBBEK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.3-1.8 Space group C121 a (A) 278.320 b (A) 72.100 c (A) 202.650 alpha (°) 90.00 beta (°) 127.98 gamma (°) 90.00 Rfactor (%) 18.6 Rfree (%) 20.7 Molybdenum Binding Sites: Molybdenum binding site 1 out of 2 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Molybdenum in the PDB 1t3q. 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: B: Gln224, B: Phe255, B: Gly256, B: Arg371, B: Tyr545, B: Ala546, B: Glu743, B: Mcn4921, B: Smo4923, B: Gol3902, conact list: Atom Atom Distance (A) Mo NE2 B:Gln224 4.67 Mo O B:Phe255 4.50 Mo C B:Phe255 4.37 Mo N B:Gly256 4.12 Mo CA B:Gly256 4.02 Mo N B:Arg371 4.57 Mo CA B:Arg371 4.55 Mo CB B:Tyr545 4.41 Mo C B:Tyr545 4.45 Mo CA B:Tyr545 4.09 Mo N B:Ala546 3.84 Mo CA B:Ala546 4.82 Mo OE1 B:Glu743 4.86 Mo OE2 B:Glu743 3.98 Mo CD B:Glu743 4.22 Mo CG B:Glu743 4.41 Mo C8' B:Mcn4921 3.42 Mo S7' B:Mcn4921 2.45 Mo S8' B:Mcn4921 2.42 Mo C9' B:Mcn4921 4.88 Mo C7' B:Mcn4921 3.37 Mo C6' B:Mcn4921 4.87 Mo S B:Smo4923 2.14 Mo OM1 B:Smo4923 1.69 Mo MO B:Smo4923 0.00 Mo OM2 B:Smo4923 1.74 Mo C1 B:Gol3902 4.82 Mo O1 B:Gol3902 4.70 interactive model: Molybdenum binding site 2 out of 2 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Molybdenum in the PDB 1t3q. 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: Gln224, E: Phe255, E: Gly256, E: Arg371, E: Tyr545, E: Ala546, E: Glu743, E: Mcn4920, E: Smo4922, E: Hoh5252, conact list: Atom Atom Distance (A) Mo NE2 E:Gln224 4.62 Mo O E:Phe255 4.53 Mo C E:Phe255 4.40 Mo N E:Gly256 4.14 Mo CA E:Gly256 4.01 Mo N E:Arg371 4.63 Mo CA E:Arg371 4.60 Mo CB E:Tyr545 4.40 Mo C E:Tyr545 4.42 Mo CA E:Tyr545 4.05 Mo N E:Ala546 3.83 Mo CA E:Ala546 4.79 Mo OE1 E:Glu743 4.88 Mo OE2 E:Glu743 4.12 Mo CD E:Glu743 4.28 Mo CG E:Glu743 4.43 Mo C8' E:Mcn4920 3.40 Mo S7' E:Mcn4920 2.43 Mo S8' E:Mcn4920 2.43 Mo C9' E:Mcn4920 4.85 Mo C7' E:Mcn4920 3.35 Mo C6' E:Mcn4920 4.85 Mo S E:Smo4922 2.13 Mo OM1 E:Smo4922 1.70 Mo MO E:Smo4922 0.00 Mo OM2 E:Smo4922 1.78 Mo O E:Hoh5252 3.86 interactive model: