Magnesium in the structure of Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation (pdb 1kk8)

The binding sites of Magnesium atom in the structure of Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation (pdb code 1kk8). This binding sites where shown with 5.0 Angstroms radius around Magnesium atom. The 1kk8 structure was solved by M.HIMMEL, S.GOURINATH, L.RESHETNIKOVA, Y.SHEN, G.SZENT-GYORGYI, C.COHEN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.8-2.3 Space group P1 a (A) 51.604 b (A) 58.527 c (A) 133.295 alpha (°) 81.08 beta (°) 84.94 gamma (°) 67.24 Rfactor (%) 23 Rfree (%) 26.9 Magnesium Binding Sites: Magnesium binding site 1 out of 2 in 1kk8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Magnesium in the PDB 1kk8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Magnesium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Thr183, A: Asn231, A: Asn237, A: Asn239, A: Ser240, A: Ser241, A: Asp460, A: Bef995, A: Adp996, A: Hoh1012, A: Hoh1040, A: Hoh1041, A: Hoh1042, A: Hoh1069, A: Hoh1083, conact list: Atom Atom Distance (A) Mg N A:Thr183 4.27 Mg CB A:Thr183 3.23 Mg CG2 A:Thr183 4.17 Mg OG1 A:Thr183 2.35 Mg CA A:Thr183 4.37 Mg ND2 A:Asn231 4.93 Mg ND2 A:Asn237 4.60 Mg O A:Asn239 4.42 Mg C A:Ser240 4.49 Mg CA A:Ser240 4.82 Mg N A:Ser241 3.39 Mg CB A:Ser241 2.89 Mg OG A:Ser241 2.05 Mg C A:Ser241 4.93 Mg CA A:Ser241 3.73 Mg OD2 A:Asp460 4.11 Mg F3 A:Bef995 1.99 Mg F2 A:Bef995 4.24 Mg BE A:Bef995 3.31 Mg F1 A:Bef995 4.32 Mg O3B A:Adp996 3.55 Mg PA A:Adp996 4.60 Mg O2A A:Adp996 4.01 Mg O1B A:Adp996 4.50 Mg PB A:Adp996 3.36 Mg O2B A:Adp996 2.16 Mg O3A A:Adp996 4.31 Mg O1A A:Adp996 4.93 Mg O A:Hoh1012 4.44 Mg O A:Hoh1040 4.27 Mg O A:Hoh1041 2.16 Mg O A:Hoh1042 1.97 Mg O A:Hoh1069 4.67 Mg O A:Hoh1083 4.34 interactive model: Magnesium binding site 2 out of 2 in 1kk8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Magnesium in the PDB 1kk8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Magnesium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asp28, B: Asp30, B: Arg31, B: Asp32, B: Gly33, B: Phe34, B: Val35, B: Ser36, B: Asp39, conact list: Atom Atom Distance (A) Mg CB B:Asp28 4.35 Mg OD2 B:Asp28 4.20 Mg C B:Asp28 4.87 Mg OD1 B:Asp28 2.17 Mg CG B:Asp28 3.40 Mg CA B:Asp28 4.46 Mg N B:Asp30 4.81 Mg CB B:Asp30 4.63 Mg OD2 B:Asp30 2.97 Mg OD1 B:Asp30 2.81 Mg CG B:Asp30 3.20 Mg N B:Arg31 4.89 Mg N B:Asp32 4.47 Mg CB B:Asp32 4.31 Mg OD2 B:Asp32 3.69 Mg OD1 B:Asp32 2.04 Mg CG B:Asp32 3.14 Mg CA B:Asp32 4.85 Mg N B:Gly33 4.87 Mg O B:Phe34 1.84 Mg N B:Phe34 3.88 Mg CB B:Phe34 4.37 Mg C B:Phe34 3.04 Mg CA B:Phe34 3.93 Mg N B:Val35 4.00 Mg C B:Val35 4.59 Mg CA B:Val35 4.14 Mg N B:Ser36 4.22 Mg CB B:Ser36 4.89 Mg OG B:Ser36 4.46 Mg CB B:Asp39 4.34 Mg OD2 B:Asp39 2.41 Mg OD1 B:Asp39 3.03 Mg CG B:Asp39 2.99 interactive model: