Manganese in the structure of Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex) (pdb 1ips)

The binding sites of Manganese atom in the structure of Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex) (pdb code 1ips). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1ips structure was solved by P.L.ROACH, I.J.CLIFTON, V.FULOP, K.HARLOS, G.J.BARTON, J.HAJDU, I.ANDERSSON, C.J.SCHOFIELD, J.E.BALDWIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.5 Space group P212121 a (A) 59.200 b (A) 127.000 c (A) 139.600 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22 Rfree (%) 26.5 Manganese Binding Sites: Manganese binding site 1 out of 4 in 1ips Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1ips. 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: His214, A: Asp216, A: His270, A: Gln330, A: Hoh352, A: Hoh353, A: Hoh408, A: Hoh413, conact list: Atom Atom Distance (A) Mn NE2 A:His214 2.78 Mn ND1 A:His214 4.81 Mn CD2 A:His214 3.42 Mn CE1 A:His214 3.85 Mn CG A:His214 4.63 Mn CB A:Asp216 4.43 Mn OD2 A:Asp216 3.42 Mn OD1 A:Asp216 2.13 Mn CG A:Asp216 3.09 Mn CA A:Asp216 4.84 Mn NE2 A:His270 2.63 Mn ND1 A:His270 4.60 Mn CD2 A:His270 3.49 Mn CE1 A:His270 3.54 Mn CG A:His270 4.61 Mn NE2 A:Gln330 4.39 Mn OE1 A:Gln330 2.49 Mn CD A:Gln330 3.72 Mn CG A:Gln330 4.89 Mn O A:Hoh352 2.28 Mn O A:Hoh353 2.26 Mn O A:Hoh408 4.38 Mn O A:Hoh413 4.13 interactive model: Manganese binding site 2 out of 4 in 1ips Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1ips. 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: Asp72, A: Asn79, A: Glu81, A: His82, A: Hoh354, A: Hoh355, conact list: Atom Atom Distance (A) Mn O A:Asp72 4.67 Mn CA A:Asp72 4.97 Mn ND2 A:Asn79 4.57 Mn OE1 A:Glu81 2.69 Mn CB A:Glu81 4.82 Mn OE2 A:Glu81 3.13 Mn CD A:Glu81 3.05 Mn CG A:Glu81 4.16 Mn NE2 A:His82 2.94 Mn CD2 A:His82 3.39 Mn CE1 A:His82 4.16 Mn CG A:His82 4.71 Mn O A:Hoh354 2.23 Mn O A:Hoh355 2.27 interactive model: Manganese binding site 3 out of 4 in 1ips Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 1ips. 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: His214, B: Asp216, B: His270, B: Gln330, B: Hoh352, B: Hoh353, B: Hoh377, B: Hoh383, B: Hoh391, conact list: Atom Atom Distance (A) Mn NE2 B:His214 2.65 Mn ND1 B:His214 4.70 Mn CD2 B:His214 3.39 Mn CE1 B:His214 3.69 Mn CG B:His214 4.59 Mn N B:Asp216 4.84 Mn CB B:Asp216 4.40 Mn OD2 B:Asp216 3.44 Mn OD1 B:Asp216 2.02 Mn CG B:Asp216 3.06 Mn CA B:Asp216 4.69 Mn NE2 B:His270 2.68 Mn ND1 B:His270 4.59 Mn CD2 B:His270 3.54 Mn CE1 B:His270 3.55 Mn CG B:His270 4.63 Mn NE2 B:Gln330 4.89 Mn OE1 B:Gln330 2.89 Mn CD B:Gln330 4.12 Mn O B:Hoh352 2.22 Mn O B:Hoh353 2.26 Mn O B:Hoh377 4.59 Mn O B:Hoh383 4.19 Mn O B:Hoh391 4.21 interactive model: Manganese binding site 4 out of 4 in 1ips Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 1ips. 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: Asp72, B: Asn79, B: His82, B: Hoh354, conact list: Atom Atom Distance (A) Mn O B:Asp72 4.54 Mn CA B:Asp72 4.99 Mn ND2 B:Asn79 4.99 Mn NE2 B:His82 3.23 Mn CD2 B:His82 3.72 Mn CE1 B:His82 4.40 Mn O B:Hoh354 2.21 interactive model: