Magnesium in the structure of R304K Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)- 7-Azabisabolene (pdb 2ael)

The binding sites of Magnesium atom in the structure of R304K Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)- 7-Azabisabolene (pdb code 2ael). This binding sites where shown with 5.0 Angstroms radius around Magnesium atom. The 2ael structure was solved by L.S.VEDULA, D.E.CANE, D.W.CHRISTIANSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 80.0-2.5 Space group P3121 a (A) 122.710 b (A) 122.710 c (A) 151.040 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 21.6 Rfree (%) 25.1 Magnesium Binding Sites: Magnesium binding site 1 out of 3 in 2ael Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Magnesium in the PDB 2ael. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Magnesium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Arg182, B: Asn225, B: Asp226, B: Ser229, B: Glu233, B: Pop700, B: Hoh809, conact list: Atom Atom Distance (A) Mg CZ B:Arg182 4.31 Mg NH2 B:Arg182 3.65 Mg NH1 B:Arg182 4.36 Mg O B:Asn225 3.88 Mg CB B:Asn225 4.68 Mg ND2 B:Asn225 4.36 Mg C B:Asn225 4.24 Mg OD1 B:Asn225 2.39 Mg CG B:Asn225 3.60 Mg N B:Asp226 4.41 Mg OD1 B:Asp226 3.59 Mg CG B:Asp226 4.55 Mg CA B:Asp226 4.22 Mg O B:Ser229 4.95 Mg CB B:Ser229 4.16 Mg OG B:Ser229 2.87 Mg OE1 B:Glu233 3.67 Mg OE2 B:Glu233 2.24 Mg CD B:Glu233 3.27 Mg CG B:Glu233 4.55 Mg O B:Pop700 3.27 Mg O5 B:Pop700 4.90 Mg P2 B:Pop700 3.63 Mg O2 B:Pop700 4.78 Mg P1 B:Pop700 3.47 Mg O1 B:Pop700 2.49 Mg O3 B:Pop700 4.01 Mg O4 B:Pop700 2.87 Mg O6 B:Pop700 4.21 Mg O B:Hoh809 4.15 interactive model: Magnesium binding site 2 out of 3 in 2ael Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Magnesium in the PDB 2ael. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Magnesium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asp100, B: Lys232, B: Glu233, B: Asp239, B: Lys304, B: Mg703, B: Pop700, conact list: Atom Atom Distance (A) Mg OD2 B:Asp100 3.09 Mg OD1 B:Asp100 4.11 Mg CG B:Asp100 4.00 Mg CE B:Lys232 4.60 Mg NZ B:Lys232 4.97 Mg OE1 B:Glu233 4.63 Mg CD B:Glu233 4.86 Mg OD1 B:Asp239 3.41 Mg CG B:Asp239 4.56 Mg NZ B:Lys304 4.73 Mg MG B:Mg703 4.32 Mg O B:Pop700 3.69 Mg O5 B:Pop700 2.52 Mg P2 B:Pop700 3.33 Mg O2 B:Pop700 2.64 Mg P1 B:Pop700 3.31 Mg O1 B:Pop700 3.47 Mg O3 B:Pop700 4.73 Mg O4 B:Pop700 3.41 Mg O6 B:Pop700 4.72 interactive model: Magnesium binding site 3 out of 3 in 2ael Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Magnesium in the PDB 2ael. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Magnesium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asp100, B: Phe157, B: Glu164, B: Asn185, B: Mg702, B: Saz704, B: Pop700, conact list: Atom Atom Distance (A) Mg O B:Asp100 4.89 Mg CB B:Asp100 4.59 Mg OD2 B:Asp100 3.93 Mg OD1 B:Asp100 2.22 Mg CG B:Asp100 3.39 Mg CE1 B:Phe157 4.46 Mg OE1 B:Glu164 3.33 Mg OE2 B:Glu164 2.93 Mg CD B:Glu164 3.51 Mg CG B:Glu164 4.99 Mg O B:Asn185 4.50 Mg CB B:Asn185 3.74 Mg ND2 B:Asn185 4.40 Mg OD1 B:Asn185 4.69 Mg CG B:Asn185 4.13 Mg CA B:Asn185 4.94 Mg MG B:Mg702 4.32 Mg C05 B:Saz704 4.66 Mg O2 B:Pop700 2.71 Mg P1 B:Pop700 3.94 Mg O1 B:Pop700 4.47 Mg O3 B:Pop700 4.22 interactive model: