Manganese in the structure of Crystal Structure Of The Lectin I From Ulex Europaeus in Complex With the Methyl Glycoside of Alpha-L-Fucose (pdb 1jxn)

The binding sites of Manganese atom in the structure of Crystal Structure Of The Lectin I From Ulex Europaeus in Complex With the Methyl Glycoside of Alpha-L-Fucose (pdb code 1jxn). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1jxn structure was solved by G.F.AUDETTE, D.J.H.OLSON, A.R.S.ROSS, J.W.QUAIL, L.T.J.DELBAERE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 40.0-2.3 Space group P1211 a (A) 71.810 b (A) 69.000 c (A) 119.020 alpha (°) 90.00 beta (°) 106.76 gamma (°) 90.00 Rfactor (%) 20.2 Rfree (%) 28.9 Manganese Binding Sites: Manganese binding site 1 out of 4 in 1jxn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1jxn. 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: Phe107, A: Glu125, A: Asp127, A: Trp136, A: Asp137, A: His142, A: Val150, A: Ser152, A: Ca246, A: Hoh515, A: Hoh516, A: Hoh517, conact list: Atom Atom Distance (A) Mn CE1 A:Phe107 4.84 Mn OE1 A:Glu125 2.22 Mn OE2 A:Glu125 3.03 Mn CD A:Glu125 2.97 Mn CG A:Glu125 4.41 Mn CB A:Asp127 3.55 Mn OD2 A:Asp127 4.38 Mn OD1 A:Asp127 2.28 Mn CG A:Asp127 3.25 Mn CD1 A:Trp136 4.90 Mn NE1 A:Trp136 4.85 Mn CB A:Asp137 4.29 Mn OD2 A:Asp137 2.38 Mn OD1 A:Asp137 3.45 Mn CG A:Asp137 3.13 Mn CA A:Asp137 4.98 Mn NE2 A:His142 2.73 Mn ND1 A:His142 4.34 Mn CD2 A:His142 4.02 Mn CE1 A:His142 3.06 Mn CG A:His142 4.83 Mn O A:Val150 4.20 Mn OG A:Ser152 4.30 Mn CA A:Ca246 4.10 Mn O A:Hoh515 2.21 Mn O A:Hoh516 2.18 Mn O A:Hoh517 3.96 interactive model: Manganese binding site 2 out of 4 in 1jxn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1jxn. 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: Glu125, B: Asp127, B: Asp137, B: Pro138, B: His142, B: Val150, B: Ser152, B: Ca246, B: Hoh619, B: Hoh620, B: Hoh641, B: Hoh642, conact list: Atom Atom Distance (A) Mn OE1 B:Glu125 2.36 Mn OE2 B:Glu125 3.54 Mn CD B:Glu125 3.29 Mn CG B:Glu125 4.65 Mn CB B:Asp127 3.34 Mn OD2 B:Asp127 2.42 Mn OD1 B:Asp127 4.45 Mn CG B:Asp127 3.26 Mn CA B:Asp127 4.86 Mn CB B:Asp137 3.43 Mn OD2 B:Asp137 2.56 Mn OD1 B:Asp137 4.45 Mn CG B:Asp137 3.33 Mn CA B:Asp137 4.40 Mn CD B:Pro138 4.61 Mn NE2 B:His142 2.11 Mn ND1 B:His142 4.10 Mn CD2 B:His142 3.28 Mn CE1 B:His142 2.90 Mn CG B:His142 4.31 Mn O B:Val150 4.67 Mn OG B:Ser152 4.34 Mn CA B:Ca246 4.49 Mn O B:Hoh619 4.92 Mn O B:Hoh620 2.12 Mn O B:Hoh641 4.07 Mn O B:Hoh642 2.65 interactive model: Manganese binding site 3 out of 4 in 1jxn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 1jxn. 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: Phe107, C: Glu125, C: Asp127, C: Trp136, C: Asp137, C: Pro138, C: His142, C: Val150, C: Ser152, C: Ca246, C: Hoh916, C: Hoh918, C: Hoh919, conact list: Atom Atom Distance (A) Mn CE1 C:Phe107 4.89 Mn OE1 C:Glu125 2.53 Mn OE2 C:Glu125 3.02 Mn CD C:Glu125 3.14 Mn CG C:Glu125 4.61 Mn CB C:Asp127 3.78 Mn OD2 C:Asp127 4.63 Mn OD1 C:Asp127 2.52 Mn CG C:Asp127 3.50 Mn CD1 C:Trp136 4.50 Mn NE1 C:Trp136 4.34 Mn CB C:Asp137 4.24 Mn OD2 C:Asp137 1.94 Mn OD1 C:Asp137 3.71 Mn CG C:Asp137 3.09 Mn CA C:Asp137 4.72 Mn CD C:Pro138 4.98 Mn NE2 C:His142 2.48 Mn ND1 C:His142 4.60 Mn CD2 C:His142 3.52 Mn CE1 C:His142 3.42 Mn CG C:His142 4.67 Mn O C:Val150 4.34 Mn CB C:Ser152 4.99 Mn OG C:Ser152 3.78 Mn CA C:Ca246 4.26 Mn O C:Hoh916 4.35 Mn O C:Hoh918 2.23 Mn O C:Hoh919 1.98 interactive model: Manganese binding site 4 out of 4 in 1jxn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 1jxn. 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: Glu125, D: Asp127, D: Trp136, D: Asp137, D: Pro138, D: His142, D: Val150, D: Ser152, D: Ca246, D: Hoh820, D: Hoh822, D: Hoh823, conact list: Atom Atom Distance (A) Mn OE1 D:Glu125 2.27 Mn OE2 D:Glu125 3.70 Mn CD D:Glu125 3.32 Mn CG D:Glu125 4.59 Mn CB D:Asp127 3.59 Mn OD2 D:Asp127 2.44 Mn OD1 D:Asp127 4.47 Mn CG D:Asp127 3.35 Mn CD1 D:Trp136 4.91 Mn NE1 D:Trp136 4.89 Mn CB D:Asp137 4.02 Mn OD2 D:Asp137 3.50 Mn OD1 D:Asp137 2.12 Mn CG D:Asp137 2.98 Mn CA D:Asp137 4.65 Mn CD D:Pro138 4.77 Mn NE2 D:His142 1.89 Mn ND1 D:His142 4.05 Mn CD2 D:His142 2.87 Mn CE1 D:His142 2.95 Mn CG D:His142 4.04 Mn O D:Val150 4.45 Mn OG D:Ser152 4.17 Mn CA D:Ca246 4.39 Mn O D:Hoh820 4.51 Mn O D:Hoh822 2.57 Mn O D:Hoh823 2.15 interactive model: