Magnesium in the structure of Structural Basis For the Inhibition of Mammalian Adenylyl Cyclase By Mant-Gtp (pdb 1u0h)

The binding sites of Magnesium atom in the structure of Structural Basis For the Inhibition of Mammalian Adenylyl Cyclase By Mant-Gtp (pdb code 1u0h). This binding sites where shown with 5.0 Angstroms radius around Magnesium atom. The 1u0h structure was solved by T.C.MOU, A.GILLE, R.J.SEIFERT, S.R.SPRANG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 15.0-2.9 Space group P21212 a (A) 118.400 b (A) 133.000 c (A) 70.400 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24.5 Rfree (%) 28 Magnesium Binding Sites: Magnesium binding site 1 out of 3 in 1u0h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Magnesium in the PDB 1u0h. 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: Asp396, A: Leu438, A: Asp440, A: Cys441, A: Onm100, conact list: Atom Atom Distance (A) Mg OD2 A:Asp396 4.21 Mg OD1 A:Asp396 3.11 Mg CG A:Asp396 4.04 Mg O A:Leu438 3.79 Mg C A:Leu438 4.96 Mg N A:Asp440 4.40 Mg CB A:Asp440 4.77 Mg OD2 A:Asp440 3.95 Mg C A:Asp440 4.37 Mg OD1 A:Asp440 2.77 Mg CG A:Asp440 3.60 Mg CA A:Asp440 4.73 Mg N A:Cys441 3.71 Mg CB A:Cys441 3.23 Mg SG A:Cys441 4.55 Mg CA A:Cys441 4.02 Mg O3B A:Onm100 2.63 Mg PA A:Onm100 4.26 Mg C8 A:Onm100 4.29 Mg O5' A:Onm100 4.93 Mg O2B A:Onm100 4.65 Mg O2A A:Onm100 3.07 Mg PB A:Onm100 4.22 Mg N7 A:Onm100 4.78 Mg O4' A:Onm100 4.91 Mg C5' A:Onm100 4.49 Mg O1A A:Onm100 4.74 interactive model: Magnesium binding site 2 out of 3 in 1u0h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Magnesium in the PDB 1u0h. 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: Asp396, A: Ile397, A: Glu398, A: Gly399, A: Phe400, A: Asp440, A: Arg484, A: Onm100, conact list: Atom Atom Distance (A) Mg O A:Asp396 4.04 Mg CB A:Asp396 3.69 Mg OD2 A:Asp396 2.64 Mg C A:Asp396 3.53 Mg OD1 A:Asp396 3.66 Mg CG A:Asp396 3.05 Mg CA A:Asp396 4.09 Mg O A:Ile397 2.42 Mg N A:Ile397 3.23 Mg CB A:Ile397 4.16 Mg C A:Ile397 2.67 Mg CA A:Ile397 3.51 Mg O A:Glu398 4.78 Mg N A:Glu398 3.09 Mg CB A:Glu398 4.69 Mg C A:Glu398 3.87 Mg CA A:Glu398 3.32 Mg N A:Gly399 3.88 Mg C A:Gly399 4.98 Mg CA A:Gly399 4.96 Mg N A:Phe400 4.26 Mg CB A:Phe400 4.28 Mg CA A:Phe400 4.85 Mg CB A:Asp440 4.46 Mg OD2 A:Asp440 2.49 Mg OD1 A:Asp440 4.63 Mg CG A:Asp440 3.71 Mg CZ A:Arg484 4.82 Mg NH2 A:Arg484 4.42 Mg NH1 A:Arg484 4.56 Mg PG A:Onm100 3.70 Mg O3B A:Onm100 3.81 Mg O2G A:Onm100 4.89 Mg O2B A:Onm100 3.81 Mg O3G A:Onm100 4.07 Mg O1B A:Onm100 2.93 Mg PB A:Onm100 3.73 Mg O1G A:Onm100 2.73 interactive model: Magnesium binding site 3 out of 3 in 1u0h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Magnesium in the PDB 1u0h. 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: C: Lys53, C: Ser54, C: Thr204, C: Asp223, C: Val224, C: Gsp395, conact list: Atom Atom Distance (A) Mg CB C:Lys53 4.43 Mg CE C:Lys53 4.24 Mg C C:Lys53 4.83 Mg NZ C:Lys53 4.50 Mg N C:Ser54 3.79 Mg CB C:Ser54 3.41 Mg OG C:Ser54 2.25 Mg CA C:Ser54 4.07 Mg N C:Thr204 4.23 Mg CB C:Thr204 2.88 Mg CG2 C:Thr204 3.71 Mg OG1 C:Thr204 2.34 Mg CA C:Thr204 4.16 Mg OD2 C:Asp223 3.28 Mg OD1 C:Asp223 3.43 Mg CG C:Asp223 3.74 Mg O C:Val224 3.69 Mg C C:Val224 4.70 Mg PG C:Gsp395 2.83 Mg O3B C:Gsp395 3.58 Mg O2G C:Gsp395 2.33 Mg S1G C:Gsp395 4.60 Mg O2B C:Gsp395 2.53 Mg O3A C:Gsp395 4.76 Mg O3G C:Gsp395 2.69 Mg O2A C:Gsp395 4.91 Mg O1B C:Gsp395 4.10 Mg PB C:Gsp395 3.44 interactive model: