Magnesium in the structure of Crystal Structure of The T315I Abl Mutant in Complex With the Inhibitor Pha-739358 (pdb 2v7a)

The binding sites of Magnesium atom in the structure of Crystal Structure of The T315I Abl Mutant in Complex With the Inhibitor Pha-739358 (pdb code 2v7a). This binding sites where shown with 5.0 Angstroms radius around Magnesium atom. The 2v7a structure was solved by M.MODUGNO, E.CASALE, C.SONCINI, P.ROSETTANI, R.COLOMBO, R.LUPI, L.RUSCONI, D.FANCELLI, P.CARPINELLI, A.D.CAMERON, A.ISACCHI, J.MOLL, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-2.5 Space group P62 a (A) 159.757 b (A) 159.757 c (A) 56.931 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 20.7 Rfree (%) 24.6 Magnesium Binding Sites: Magnesium binding site 1 out of 2 in 2v7a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Magnesium in the PDB 2v7a. 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: Asp363, A: Arg367, A: Asn368, A: Asp381, A: 6271504, A: Hoh2007, A: Hoh2047, A: Hoh2049, A: Hoh2054, A: Hoh2058, conact list: Atom Atom Distance (A) Mg OD2 A:Asp363 4.74 Mg O A:Arg367 4.70 Mg CB A:Asn368 4.65 Mg ND2 A:Asn368 3.99 Mg OD1 A:Asn368 2.44 Mg CG A:Asn368 3.46 Mg CA A:Asn368 4.98 Mg CB A:Asp381 4.40 Mg OD2 A:Asp381 3.97 Mg OD1 A:Asp381 2.06 Mg CG A:Asp381 3.30 Mg C36 A:6271504 4.79 Mg O A:Hoh2007 3.78 Mg O A:Hoh2047 4.23 Mg O A:Hoh2049 4.40 Mg O A:Hoh2054 2.40 Mg O A:Hoh2058 3.64 interactive model: Magnesium binding site 2 out of 2 in 2v7a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Magnesium in the PDB 2v7a. 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: Gln252, B: Asp363, B: Asn368, B: Asp381, B: Hoh2020, B: Hoh2022, conact list: Atom Atom Distance (A) Mg NE2 B:Gln252 4.83 Mg OD2 B:Asp363 4.80 Mg CB B:Asn368 4.77 Mg ND2 B:Asn368 4.10 Mg OD1 B:Asn368 2.93 Mg CG B:Asn368 3.68 Mg CB B:Asp381 3.96 Mg OD2 B:Asp381 3.29 Mg OD1 B:Asp381 2.21 Mg CG B:Asp381 2.88 Mg O B:Hoh2020 4.70 Mg O B:Hoh2022 4.85 interactive model: