Manganese in the structure of The Catalytic Mechanism of Phosphorylase Kinase Probed By Mutational Studies (pdb 1ql6)

The binding sites of Manganese atom in the structure of The Catalytic Mechanism of Phosphorylase Kinase Probed By Mutational Studies (pdb code 1ql6). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1ql6 structure was solved by V.T.SKAMNAKI, D.J.OWEN, M.E.M.NOBLE, E.D.LOWE, N.G.OIKONOMAKOS, L.N.JOHNSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.4 Space group P212121 a (A) 47.560 b (A) 68.171 c (A) 112.475 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24 Rfree (%) 33 Manganese Binding Sites: Manganese binding site 1 out of 2 in 1ql6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1ql6. 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: Lys48, A: Asp149, A: Asp167, A: Gly169, A: Phe170, B: Atp381, B: Mn383, A: Hoh2020, B: Hoh2004, conact list: Atom Atom Distance (A) Mn NZ A:Lys48 4.49 Mn OD2 A:Asp149 4.15 Mn O A:Asp167 4.86 Mn CB A:Asp167 4.20 Mn OD2 A:Asp167 2.43 Mn OD1 A:Asp167 2.19 Mn CG A:Asp167 2.69 Mn CA A:Asp167 4.99 Mn N A:Gly169 4.65 Mn CA A:Gly169 4.49 Mn CE1 A:Phe170 4.87 Mn PG B:Atp381 3.28 Mn O3B B:Atp381 3.56 Mn O2G B:Atp381 3.72 Mn PA B:Atp381 4.86 Mn O2B B:Atp381 2.28 Mn O3A B:Atp381 4.49 Mn O3G B:Atp381 2.20 Mn O2A B:Atp381 4.44 Mn O1B B:Atp381 4.29 Mn PB B:Atp381 3.38 Mn O1G B:Atp381 4.53 Mn MN B:Mn383 3.90 Mn O A:Hoh2020 4.13 Mn O B:Hoh2004 2.30 interactive model: Manganese binding site 2 out of 2 in 1ql6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1ql6. 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: Asp149, A: Lys151, A: Glu153, A: Asn154, A: Asp167, B: Atp381, B: Mn382, A: Hoh2006, B: Hoh2005, conact list: Atom Atom Distance (A) Mn OD2 A:Asp149 4.79 Mn CE A:Lys151 4.91 Mn O A:Glu153 4.78 Mn CB A:Asn154 4.64 Mn ND2 A:Asn154 3.78 Mn OD1 A:Asn154 2.25 Mn CG A:Asn154 3.31 Mn CA A:Asn154 4.95 Mn CB A:Asp167 3.76 Mn OD2 A:Asp167 2.20 Mn OD1 A:Asp167 4.11 Mn CG A:Asp167 3.21 Mn PG B:Atp381 2.82 Mn O3B B:Atp381 2.64 Mn O2G B:Atp381 2.00 Mn PA B:Atp381 3.42 Mn O3' B:Atp381 4.32 Mn O5' B:Atp381 4.37 Mn O2B B:Atp381 3.95 Mn O3A B:Atp381 3.79 Mn O3G B:Atp381 3.62 Mn O2A B:Atp381 2.13 Mn O1B B:Atp381 4.94 Mn PB B:Atp381 3.73 Mn C5' B:Atp381 4.49 Mn O1G B:Atp381 4.07 Mn O1A B:Atp381 4.44 Mn MN B:Mn382 3.90 Mn O A:Hoh2006 4.38 Mn O B:Hoh2005 2.41 interactive model: