Manganese in the structure of Peanut Lectin-Triclinic Form (pdb 1cq9)

The binding sites of Manganese atom in the structure of Peanut Lectin-Triclinic Form (pdb code 1cq9). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1cq9 structure was solved by R.RAVISHANKAR, K.SUGUNA, A.SUROLIA, M.VIJAYAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-3.5 Space group P1 a (A) 53.640 b (A) 71.790 c (A) 86.420 alpha (°) 65.35 beta (°) 77.66 gamma (°) 72.31 Rfactor (%) 21.7 Rfree (%) 27.8 Manganese Binding Sites: Manganese binding site 1 out of 4 in 1cq9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1cq9. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Glu121, A: Asp123, A: Asp132, A: Pro133, A: His137, A: Val145, A: Ser147, A: Ca237, conact list: Atom Atom Distance (A) Mn OE1 A:Glu121 3.39 Mn OE2 A:Glu121 2.23 Mn CD A:Glu121 3.18 Mn CG A:Glu121 4.54 Mn CB A:Asp123 3.82 Mn OD2 A:Asp123 4.58 Mn OD1 A:Asp123 2.54 Mn CG A:Asp123 3.49 Mn CB A:Asp132 4.51 Mn OD2 A:Asp132 3.76 Mn OD1 A:Asp132 2.31 Mn CG A:Asp132 3.30 Mn CA A:Asp132 4.78 Mn CD A:Pro133 4.62 Mn NE2 A:His137 2.65 Mn ND1 A:His137 4.73 Mn CD2 A:His137 3.58 Mn CE1 A:His137 3.63 Mn CG A:His137 4.77 Mn O A:Val145 4.11 Mn OG A:Ser147 4.02 Mn CA A:Ca237 4.42 interactive model: Manganese binding site 2 out of 4 in 1cq9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1cq9. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Glu121, B: Asp123, B: Asp132, B: Pro133, B: His137, B: Val145, B: Ser147, B: Thr150, B: Ca239, conact list: Atom Atom Distance (A) Mn OE1 B:Glu121 3.64 Mn OE2 B:Glu121 2.55 Mn CD B:Glu121 3.43 Mn CG B:Glu121 4.78 Mn CB B:Asp123 4.11 Mn OD1 B:Asp123 2.97 Mn CG B:Asp123 3.90 Mn CB B:Asp132 4.39 Mn OD2 B:Asp132 3.80 Mn OD1 B:Asp132 2.15 Mn CG B:Asp132 3.25 Mn CA B:Asp132 4.50 Mn CD B:Pro133 4.49 Mn NE2 B:His137 2.57 Mn ND1 B:His137 4.68 Mn CD2 B:His137 3.42 Mn CE1 B:His137 3.63 Mn CG B:His137 4.64 Mn O B:Val145 3.86 Mn CB B:Ser147 4.66 Mn OG B:Ser147 3.50 Mn CG2 B:Thr150 4.82 Mn CA B:Ca239 4.62 interactive model: Manganese binding site 3 out of 4 in 1cq9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 1cq9. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: Glu121, C: Asp123, C: Asp132, C: Pro133, C: His137, C: Val145, C: Ser147, C: Ca241, conact list: Atom Atom Distance (A) Mn OE1 C:Glu121 3.19 Mn OE2 C:Glu121 2.33 Mn CD C:Glu121 3.14 Mn CG C:Glu121 4.61 Mn CB C:Asp123 4.16 Mn OD2 C:Asp123 4.79 Mn OD1 C:Asp123 2.68 Mn CG C:Asp123 3.74 Mn CB C:Asp132 4.68 Mn OD2 C:Asp132 3.80 Mn OD1 C:Asp132 2.37 Mn CG C:Asp132 3.40 Mn CA C:Asp132 4.86 Mn CD C:Pro133 4.72 Mn NE2 C:His137 3.09 Mn CD2 C:His137 3.88 Mn CE1 C:His137 4.12 Mn O C:Val145 3.62 Mn C C:Val145 4.81 Mn CB C:Ser147 4.89 Mn OG C:Ser147 3.73 Mn CA C:Ca241 4.68 interactive model: Manganese binding site 4 out of 4 in 1cq9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 1cq9. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Glu121, D: Asp123, D: Asp132, D: Pro133, D: His137, D: Val145, D: Ser147, D: Ca243, conact list: Atom Atom Distance (A) Mn OE1 D:Glu121 3.66 Mn OE2 D:Glu121 2.44 Mn CD D:Glu121 3.39 Mn CG D:Glu121 4.77 Mn CB D:Asp123 3.87 Mn OD2 D:Asp123 4.67 Mn OD1 D:Asp123 2.50 Mn CG D:Asp123 3.56 Mn CB D:Asp132 4.30 Mn OD2 D:Asp132 3.71 Mn OD1 D:Asp132 1.99 Mn CG D:Asp132 3.12 Mn CA D:Asp132 4.61 Mn CD D:Pro133 4.47 Mn NE2 D:His137 2.52 Mn ND1 D:His137 4.62 Mn CD2 D:His137 3.42 Mn CE1 D:His137 3.52 Mn CG D:His137 4.64 Mn O D:Val145 3.83 Mn OG D:Ser147 4.22 Mn CA D:Ca243 4.38 interactive model: