Manganese in the structure of 1.95 Angstrom Crystal Structure of A Bifunctional 3-Deoxy-7- Phosphoheptulonate Synthase/Chorismate Mutase (Aroa) From Listeria Monocytogenes Egd-E (pdb 3nvt)

The binding sites of Manganese atom in the structure of 1.95 Angstrom Crystal Structure of A Bifunctional 3-Deoxy-7- Phosphoheptulonate Synthase/Chorismate Mutase (Aroa) From Listeria Monocytogenes Egd-E (pdb code 3nvt). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 3nvt structure was solved by A.S.HALAVATY, S.H.LIGHT, G.MINASOV, L.SHUVALOVA, K.KWON, W.F.ANDERSON, CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES (CSGID), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.0-1.9 Space group C121 a (A) 111.570 b (A) 111.787 c (A) 81.049 alpha (°) 90.00 beta (°) 127.63 gamma (°) 90.00 Rfactor (%) 15.4 Rfree (%) 19.8 Manganese Binding Sites: Manganese binding site 1 out of 4 in 3nvt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 3nvt. 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: Cys126, A: Arg150, A: Thr295, A: His296, A: Glu322, A: Asp333, A: Mn362, A: Act363, A: Hoh695, conact list: Atom Atom Distance (A) Mn N A:Cys126 4.92 Mn CB A:Cys126 3.14 Mn SG A:Cys126 2.46 Mn CA A:Cys126 3.95 Mn NH2 A:Arg150 4.57 Mn CG2 A:Thr295 4.49 Mn NE2 A:His296 2.13 Mn ND1 A:His296 4.03 Mn CD2 A:His296 3.13 Mn CE1 A:His296 2.94 Mn CG A:His296 4.16 Mn OE1 A:Glu322 2.07 Mn CB A:Glu322 4.81 Mn OE2 A:Glu322 2.55 Mn CD A:Glu322 2.60 Mn CG A:Glu322 4.05 Mn CB A:Asp333 3.56 Mn OD2 A:Asp333 1.97 Mn OD1 A:Asp333 4.06 Mn CG A:Asp333 3.01 Mn MN A:Mn362 0.00 Mn MN A:Mn362 1.38 Mn CH3 A:Act363 4.45 Mn O A:Hoh695 3.30 interactive model: Manganese binding site 2 out of 4 in 3nvt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 3nvt. 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: Cys126, A: Arg150, A: Lys155, A: His296, A: Glu322, A: Asp333, A: Mn362, A: Act363, A: Hoh695, A: Hoh697, conact list: Atom Atom Distance (A) Mn O A:Cys126 4.42 Mn N A:Cys126 4.86 Mn CB A:Cys126 3.25 Mn SG A:Cys126 2.23 Mn C A:Cys126 4.45 Mn CA A:Cys126 3.67 Mn CZ A:Arg150 4.83 Mn CZ A:Arg150 4.57 Mn NH2 A:Arg150 3.66 Mn NH2 A:Arg150 4.16 Mn NH1 A:Arg150 4.82 Mn CE A:Lys155 4.90 Mn NZ A:Lys155 3.89 Mn NE2 A:His296 1.98 Mn ND1 A:His296 3.79 Mn CD2 A:His296 3.26 Mn CE1 A:His296 2.52 Mn CG A:His296 4.15 Mn OE1 A:Glu322 2.98 Mn OE2 A:Glu322 2.27 Mn CD A:Glu322 2.95 Mn CG A:Glu322 4.38 Mn CB A:Asp333 4.78 Mn OD2 A:Asp333 3.15 Mn CG A:Asp333 4.17 Mn MN A:Mn362 1.38 Mn MN A:Mn362 0.00 Mn O A:Act363 4.49 Mn CH3 A:Act363 3.19 Mn C A:Act363 3.81 Mn OXT A:Act363 4.23 Mn O A:Hoh695 3.14 Mn O A:Hoh697 4.70 interactive model: Manganese binding site 3 out of 4 in 3nvt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 3nvt. 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: Cys126, B: Arg150, B: Thr295, B: His296, B: Glu322, B: Asp333, B: Mn362, conact list: Atom Atom Distance (A) Mn N B:Cys126 4.93 Mn CB B:Cys126 3.09 Mn SG B:Cys126 2.42 Mn CA B:Cys126 3.99 Mn NH2 B:Arg150 4.52 Mn CG2 B:Thr295 4.67 Mn NE2 B:His296 2.14 Mn ND1 B:His296 4.05 Mn CD2 B:His296 3.17 Mn CE1 B:His296 2.93 Mn CG B:His296 4.20 Mn OE1 B:Glu322 2.05 Mn CB B:Glu322 4.85 Mn OE2 B:Glu322 2.54 Mn CD B:Glu322 2.59 Mn CG B:Glu322 4.07 Mn CB B:Asp333 3.58 Mn OD2 B:Asp333 2.10 Mn OD1 B:Asp333 4.14 Mn CG B:Asp333 3.09 Mn MN B:Mn362 0.00 Mn MN B:Mn362 1.34 interactive model: Manganese binding site 4 out of 4 in 3nvt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 3nvt. 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: Cys126, B: Arg150, B: Lys155, B: His296, B: Glu322, B: Asp333, B: Mn362, B: Hoh526, conact list: Atom Atom Distance (A) Mn O B:Cys126 4.49 Mn N B:Cys126 4.73 Mn CB B:Cys126 3.11 Mn SG B:Cys126 2.21 Mn C B:Cys126 4.44 Mn CA B:Cys126 3.58 Mn CZ B:Arg150 4.72 Mn CZ B:Arg150 4.53 Mn NH2 B:Arg150 3.58 Mn NH2 B:Arg150 4.11 Mn NH1 B:Arg150 4.82 Mn CE B:Lys155 4.96 Mn NZ B:Lys155 4.03 Mn NE2 B:His296 2.09 Mn ND1 B:His296 3.77 Mn CD2 B:His296 3.41 Mn CE1 B:His296 2.48 Mn CG B:His296 4.23 Mn OE1 B:Glu322 2.83 Mn OE2 B:Glu322 2.10 Mn CD B:Glu322 2.79 Mn CG B:Glu322 4.23 Mn CB B:Asp333 4.79 Mn OD2 B:Asp333 3.29 Mn CG B:Asp333 4.27 Mn MN B:Mn362 1.34 Mn MN B:Mn362 0.00 Mn O B:Hoh526 4.16 interactive model: