Magnesium in the structure of pH Influences Fluoride Coordination Number of the Alfx Phosphoryl Transfer Transition State Analog in Ump/Cmp Kinase (pdb 1qf9)

The binding sites of Magnesium atom in the structure of pH Influences Fluoride Coordination Number of the Alfx Phosphoryl Transfer Transition State Analog in Ump/Cmp Kinase (pdb code 1qf9). This binding sites where shown with 5.0 Angstroms radius around Magnesium atom. The 1qf9 structure was solved by I.SCHLICHTING, J.REINSTEIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.7 Space group P41212 a (A) 78.000 b (A) 78.000 c (A) 100.600 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.6 Rfree (%) 24.4 Magnesium Binding Sites: Magnesium binding site 1 out of 1 in 1qf9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Magnesium in the PDB 1qf9. 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: Gly20, A: Ser36, A: Asp89, A: Arg131, A: Arg137, A: Alf499, A: Adp195, A: C5p196, A: Hoh197, A: Hoh198, A: Hoh208, A: Hoh215, A: Hoh220, A: Hoh227, A: Hoh553, conact list: Atom Atom Distance (A) Mg N A:Gly20 4.25 Mg CA A:Gly20 4.45 Mg OG A:Ser36 4.43 Mg OD2 A:Asp89 4.33 Mg OD1 A:Asp89 4.56 Mg CG A:Asp89 4.86 Mg NH1 A:Arg131 4.53 Mg NH1 A:Arg137 4.23 Mg F4 A:Alf499 4.45 Mg F3 A:Alf499 2.99 Mg F2 A:Alf499 2.27 Mg AL A:Alf499 3.40 Mg F1 A:Alf499 4.88 Mg O3B A:Adp195 3.38 Mg PA A:Adp195 4.75 Mg O2A A:Adp195 4.35 Mg O1B A:Adp195 4.42 Mg PB A:Adp195 3.33 Mg O2B A:Adp195 2.22 Mg O3A A:Adp195 4.25 Mg P A:C5p196 4.24 Mg O3P A:C5p196 4.13 Mg O1P A:C5p196 3.99 Mg O2P A:C5p196 4.09 Mg O A:Hoh197 4.29 Mg O A:Hoh198 2.42 Mg O A:Hoh208 4.54 Mg O A:Hoh215 2.34 Mg O A:Hoh220 2.38 Mg O A:Hoh227 2.31 Mg O A:Hoh553 4.64 interactive model: