Manganese in the structure of Crystal Structure of Manganese-Substituted Klebsiella Aerogenes Urease (pdb 1ef2)

The binding sites of Manganese atom in the structure of Crystal Structure of Manganese-Substituted Klebsiella Aerogenes Urease (pdb code 1ef2). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1ef2 structure was solved by K.YAMAGUCHI, N.J.COSPER, C.STALHANDSKE, R.A.SCOTT, M.A.PEARSON, P.A.KARPLUS, R.P.HAUSINGER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.5 Space group I213 a (A) 170.800 b (A) 170.800 c (A) 170.800 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.2 Rfree (%) n/a Manganese Binding Sites: Manganese binding site 1 out of 2 in 1ef2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1ef2. 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: His1134, A: Ala1167, A: Kcx1217, A: His1219, A: His1246, A: His1272, A: Gly1277, A: His1320, A: Asp1360, A: Mn4775, A: Hoh500, A: Hoh501, A: Hoh502, conact list: Atom Atom Distance (A) Mn NE2 A:His1134 4.47 Mn CE1 A:His1134 4.58 Mn O A:Ala1167 4.91 Mn OQ1 A:Kcx1217 2.18 Mn CX A:Kcx1217 3.16 Mn CE A:Kcx1217 4.87 Mn OQ2 A:Kcx1217 3.44 Mn NZ A:Kcx1217 4.33 Mn NE2 A:His1219 3.58 Mn CD2 A:His1219 4.05 Mn CE1 A:His1219 4.52 Mn NE2 A:His1246 4.08 Mn CB A:His1246 3.82 Mn ND1 A:His1246 2.17 Mn CD2 A:His1246 4.28 Mn CE1 A:His1246 2.91 Mn CG A:His1246 3.30 Mn NE2 A:His1272 2.60 Mn ND1 A:His1272 4.61 Mn CD2 A:His1272 3.35 Mn CE1 A:His1272 3.61 Mn CG A:His1272 4.52 Mn O A:Gly1277 3.39 Mn C A:Gly1277 4.53 Mn CE1 A:His1320 4.87 Mn OD1 A:Asp1360 4.45 Mn MN A:Mn4775 3.44 Mn O A:Hoh500 2.17 Mn O A:Hoh501 2.84 Mn O A:Hoh502 3.80 interactive model: Manganese binding site 2 out of 2 in 1ef2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1ef2. 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: His1134, A: His1136, A: Ala1167, A: Thr1169, A: Kcx1217, A: His1219, A: Asp1360, A: Ala1363, A: Mn4774, A: Hoh500, A: Hoh501, A: Hoh502, conact list: Atom Atom Distance (A) Mn NE2 A:His1134 2.63 Mn ND1 A:His1134 4.70 Mn CD2 A:His1134 3.49 Mn CE1 A:His1134 3.62 Mn CG A:His1134 4.66 Mn NE2 A:His1136 2.33 Mn ND1 A:His1136 4.42 Mn CD2 A:His1136 3.26 Mn CE1 A:His1136 3.32 Mn CG A:His1136 4.42 Mn O A:Ala1167 4.21 Mn N A:Thr1169 4.96 Mn CG2 A:Thr1169 4.24 Mn OG1 A:Thr1169 4.89 Mn OQ1 A:Kcx1217 3.30 Mn CX A:Kcx1217 3.01 Mn OQ2 A:Kcx1217 2.07 Mn NZ A:Kcx1217 4.18 Mn NE2 A:His1219 4.93 Mn CB A:Asp1360 4.40 Mn OD2 A:Asp1360 2.39 Mn OD1 A:Asp1360 3.32 Mn CG A:Asp1360 3.12 Mn CA A:Asp1360 4.75 Mn O A:Ala1363 4.29 Mn CB A:Ala1363 4.48 Mn MN A:Mn4774 3.44 Mn O A:Hoh500 2.23 Mn O A:Hoh501 3.37 Mn O A:Hoh502 2.45 interactive model: