Magnesium in the structure of Design, Synthesis, and X-Ray Crystal Structure Of An Enzyme Bound Bisubstrate Hybrid Inhibitor of Adenylosuccinate Synthetase (pdb 1qf4)

The binding sites of Magnesium atom in the structure of Design, Synthesis, and X-Ray Crystal Structure Of An Enzyme Bound Bisubstrate Hybrid Inhibitor of Adenylosuccinate Synthetase (pdb code 1qf4). This binding sites where shown with 5.0 Angstroms radius around Magnesium atom. The 1qf4 structure was solved by S.HANESSIAN, P.-P.LU, J.-Y.SANCEAU, P.CHEMLA, K.GOHDA, R.FONNE-PFISTER, L.PRADE, S.W.COWAN-JACOB, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 6.0-2.2 Space group P3221 a (A) 81.520 b (A) 81.520 c (A) 158.460 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 19.4 Rfree (%) 24.7 Magnesium Binding Sites: Magnesium binding site 1 out of 1 in 1qf4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Magnesium in the PDB 1qf4. 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: Asp13, A: Ala39, A: Gly40, A: His41, A: Ala299, A: Arg305, A: Po4432, A: Gdp434, A: Rpd435, conact list: Atom Atom Distance (A) Mg N A:Asp13 4.25 Mg CB A:Asp13 3.90 Mg OD2 A:Asp13 3.88 Mg OD1 A:Asp13 1.94 Mg CG A:Asp13 3.06 Mg CA A:Asp13 3.92 Mg C A:Ala39 4.83 Mg O A:Gly40 2.04 Mg N A:Gly40 3.59 Mg C A:Gly40 3.12 Mg CA A:Gly40 3.70 Mg N A:His41 4.19 Mg CD2 A:His41 4.21 Mg CA A:His41 4.58 Mg CB A:Ala299 4.11 Mg NH1 A:Arg305 4.48 Mg O1 A:Po4432 3.52 Mg O2 A:Po4432 4.11 Mg P A:Po4432 3.27 Mg O4 A:Po4432 2.06 Mg O3 A:Po4432 3.93 Mg O3B A:Gdp434 4.38 Mg PA A:Gdp434 3.28 Mg O2A A:Gdp434 2.04 Mg O1B A:Gdp434 4.56 Mg PB A:Gdp434 3.48 Mg O5' A:Gdp434 4.46 Mg O2B A:Gdp434 2.20 Mg O3A A:Gdp434 3.70 Mg O1A A:Gdp434 4.16 Mg NAA A:Rpd435 4.10 Mg CBA A:Rpd435 3.05 Mg OBA A:Rpd435 2.21 Mg OAA A:Rpd435 3.96 interactive model: