Manganese in the structure of Crystal Structure Of E126Q Mutant of Genomically Encoded Fosfomycin Resistance Protein, Fosx, From Listeria Monocytogenes Complexed With Mn(II) and 1S,2S-Dihydroxypropylphosphonic Acid (pdb 2p7q)

The binding sites of Manganese atom in the structure of Crystal Structure Of E126Q Mutant of Genomically Encoded Fosfomycin Resistance Protein, Fosx, From Listeria Monocytogenes Complexed With Mn(II) and 1S,2S-Dihydroxypropylphosphonic Acid (pdb code 2p7q). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2p7q structure was solved by K.L.FILLGROVE, S.PAKHOMOVA, M.SCHAAB, M.E.NEWCOMER, R.N.ARMSTRONG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 28.1-2.4 Space group C121 a (A) 169.011 b (A) 69.447 c (A) 83.971 alpha (°) 90.00 beta (°) 113.86 gamma (°) 90.00 Rfactor (%) 21.1 Rfree (%) 27 Manganese Binding Sites: Manganese binding site 1 out of 6 in 2p7q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2p7q. 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: Tyr67, A: His69, A: Ala71, A: Tyr108, A: Glu118, B: His7, B: Thr9, A: Gg62002, conact list: Atom Atom Distance (A) Mn OH A:Tyr67 4.45 Mn NE2 A:His69 2.36 Mn ND1 A:His69 4.45 Mn CD2 A:His69 3.29 Mn CE1 A:His69 3.35 Mn CG A:His69 4.46 Mn CB A:Ala71 4.53 Mn CE2 A:Tyr108 4.42 Mn CZ A:Tyr108 3.90 Mn CE1 A:Tyr108 4.95 Mn OH A:Tyr108 2.70 Mn OE1 A:Glu118 2.43 Mn OE2 A:Glu118 3.49 Mn CD A:Glu118 3.32 Mn CG A:Glu118 4.73 Mn NE2 B:His7 2.36 Mn ND1 B:His7 4.41 Mn CD2 B:His7 3.43 Mn CE1 B:His7 3.23 Mn CG B:His7 4.53 Mn CB B:Thr9 4.79 Mn OG1 B:Thr9 3.89 Mn O5 A:Gg62002 2.18 Mn O2 A:Gg62002 4.23 Mn P A:Gg62002 3.15 Mn C1 A:Gg62002 3.65 Mn O1 A:Gg62002 2.12 Mn C3 A:Gg62002 4.49 Mn O3 A:Gg62002 3.39 Mn O4 A:Gg62002 4.44 Mn C2 A:Gg62002 3.13 interactive model: Manganese binding site 2 out of 6 in 2p7q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 2p7q. 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: His7, A: Thr9, B: His69, B: Ala71, B: Tyr108, B: Glu118, B: Gg61002, conact list: Atom Atom Distance (A) Mn NE2 A:His7 2.31 Mn ND1 A:His7 4.40 Mn CD2 A:His7 3.30 Mn CE1 A:His7 3.26 Mn CG A:His7 4.45 Mn CB A:Thr9 4.59 Mn OG1 A:Thr9 3.65 Mn NE2 B:His69 2.35 Mn ND1 B:His69 4.47 Mn CD2 B:His69 3.19 Mn CE1 B:His69 3.42 Mn CG B:His69 4.40 Mn CB B:Ala71 4.59 Mn CE2 B:Tyr108 4.21 Mn CZ B:Tyr108 3.87 Mn CE1 B:Tyr108 4.92 Mn OH B:Tyr108 2.95 Mn OE1 B:Glu118 2.36 Mn CB B:Glu118 4.92 Mn OE2 B:Glu118 3.79 Mn CD B:Glu118 3.41 Mn CG B:Glu118 4.71 Mn O5 B:Gg61002 2.28 Mn O2 B:Gg61002 3.77 Mn P B:Gg61002 3.27 Mn C1 B:Gg61002 3.49 Mn O1 B:Gg61002 1.89 Mn C3 B:Gg61002 4.29 Mn O3 B:Gg61002 3.84 Mn O4 B:Gg61002 4.53 Mn C2 B:Gg61002 3.10 interactive model: Manganese binding site 3 out of 6 in 2p7q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 2p7q. 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: His69, C: Ala71, C: Tyr108, C: Glu118, D: His7, D: Thr9, C: Gg64002, conact list: Atom Atom Distance (A) Mn NE2 C:His69 2.29 Mn ND1 C:His69 4.39 Mn CD2 C:His69 3.23 Mn CE1 C:His69 3.28 Mn CG C:His69 4.40 Mn CB C:Ala71 4.49 Mn CE2 C:Tyr108 4.26 Mn CZ C:Tyr108 3.90 Mn OH C:Tyr108 2.81 Mn OE1 C:Glu118 1.97 Mn CB C:Glu118 4.65 Mn OE2 C:Glu118 3.54 Mn CD C:Glu118 3.07 Mn CG C:Glu118 4.35 Mn NE2 D:His7 2.42 Mn ND1 D:His7 4.46 Mn CD2 D:His7 3.50 Mn CE1 D:His7 3.28 Mn CG D:His7 4.60 Mn CB D:Thr9 4.84 Mn OG1 D:Thr9 3.92 Mn O5 C:Gg64002 1.95 Mn O2 C:Gg64002 3.70 Mn P C:Gg64002 3.25 Mn C1 C:Gg64002 3.61 Mn O1 C:Gg64002 2.21 Mn C3 C:Gg64002 4.57 Mn O3 C:Gg64002 4.03 Mn O4 C:Gg64002 4.34 Mn C2 C:Gg64002 3.38 interactive model: Manganese binding site 4 out of 6 in 2p7q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 2p7q. 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: His7, C: Thr9, D: Tyr67, D: His69, D: Ala71, D: Tyr108, D: Glu118, D: Gg63002, conact list: Atom Atom Distance (A) Mn NE2 C:His7 2.29 Mn ND1 C:His7 4.26 Mn CD2 C:His7 3.45 Mn CE1 C:His7 3.04 Mn CG C:His7 4.48 Mn CB C:Thr9 4.84 Mn OG1 C:Thr9 3.84 Mn OH D:Tyr67 4.61 Mn NE2 D:His69 2.45 Mn ND1 D:His69 4.57 Mn CD2 D:His69 3.35 Mn CE1 D:His69 3.47 Mn CG D:His69 4.55 Mn CB D:Ala71 4.61 Mn CE2 D:Tyr108 4.43 Mn CZ D:Tyr108 3.91 Mn CE1 D:Tyr108 4.86 Mn OH D:Tyr108 2.93 Mn OE1 D:Glu118 2.06 Mn CB D:Glu118 4.80 Mn OE2 D:Glu118 3.33 Mn CD D:Glu118 3.04 Mn CG D:Glu118 4.42 Mn O5 D:Gg63002 1.89 Mn O2 D:Gg63002 3.73 Mn P D:Gg63002 3.18 Mn C1 D:Gg63002 3.60 Mn O1 D:Gg63002 2.24 Mn C3 D:Gg63002 4.61 Mn O3 D:Gg63002 3.94 Mn O4 D:Gg63002 4.27 Mn C2 D:Gg63002 3.38 interactive model: Manganese binding site 5 out of 6 in 2p7q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Manganese in the PDB 2p7q. 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: E: Tyr67, E: His69, E: Ala71, E: Tyr108, E: Glu118, F: His7, F: Thr9, E: Gg66002, conact list: Atom Atom Distance (A) Mn OH E:Tyr67 4.61 Mn NE2 E:His69 2.21 Mn ND1 E:His69 4.20 Mn CD2 E:His69 3.35 Mn CE1 E:His69 3.00 Mn CG E:His69 4.40 Mn CB E:Ala71 4.64 Mn CE2 E:Tyr108 4.40 Mn CZ E:Tyr108 3.94 Mn OH E:Tyr108 2.84 Mn OE1 E:Glu118 2.05 Mn CB E:Glu118 4.80 Mn OE2 E:Glu118 3.34 Mn CD E:Glu118 3.04 Mn CG E:Glu118 4.42 Mn NE2 F:His7 2.37 Mn ND1 F:His7 4.31 Mn CD2 F:His7 3.53 Mn CE1 F:His7 3.09 Mn CG F:His7 4.55 Mn CB F:Thr9 4.75 Mn OG1 F:Thr9 3.88 Mn O5 E:Gg66002 2.05 Mn O2 E:Gg66002 4.09 Mn P E:Gg66002 3.20 Mn C1 E:Gg66002 3.70 Mn O1 E:Gg66002 2.20 Mn C3 E:Gg66002 4.62 Mn O3 E:Gg66002 3.70 Mn O4 E:Gg66002 4.39 Mn C2 E:Gg66002 3.32 interactive model: Manganese binding site 6 out of 6 in 2p7q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Manganese in the PDB 2p7q. 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: E: His7, E: Thr9, F: Tyr67, F: His69, F: Ala71, F: Tyr108, F: Glu118, F: Gg65002, conact list: Atom Atom Distance (A) Mn NE2 E:His7 2.16 Mn ND1 E:His7 4.02 Mn CD2 E:His7 3.42 Mn CE1 E:His7 2.76 Mn CG E:His7 4.36 Mn CB E:Thr9 4.75 Mn OG1 E:Thr9 3.88 Mn OH F:Tyr67 4.56 Mn NE2 F:His69 2.44 Mn ND1 F:His69 4.58 Mn CD2 F:His69 3.22 Mn CE1 F:His69 3.54 Mn CG F:His69 4.46 Mn CB F:Ala71 4.51 Mn CE2 F:Tyr108 4.41 Mn CZ F:Tyr108 4.09 Mn OH F:Tyr108 3.15 Mn OE1 F:Glu118 2.31 Mn CB F:Glu118 4.80 Mn OE2 F:Glu118 3.53 Mn CD F:Glu118 3.24 Mn CG F:Glu118 4.55 Mn O5 F:Gg65002 2.14 Mn O2 F:Gg65002 4.03 Mn P F:Gg65002 3.33 Mn C1 F:Gg65002 3.72 Mn O1 F:Gg65002 2.13 Mn C3 F:Gg65002 4.56 Mn O3 F:Gg65002 3.84 Mn O4 F:Gg65002 4.52 Mn C2 F:Gg65002 3.32 interactive model: