Mercury in the structure of Crystal Structures of Organomercurial-Activated Chicken Liver Dihydrofolate Reductase Complexes (pdb 1dr6)

The binding sites of Mercury atom in the structure of Crystal Structures of Organomercurial-Activated Chicken Liver Dihydrofolate Reductase Complexes (pdb code 1dr6). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 1dr6 structure was solved by M.A.MCTIGUE, J.F.DAVIES /II, B.T.KAUFMAN, N.-H.XUONG, J.KRAUT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 2.4 Space group C121 a (A) 88.720 b (A) 48.740 c (A) 63.870 alpha (°) 90.00 beta (°) 124.70 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Mercury Binding Sites: Mercury binding site 1 out of 2 in 1dr6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 1dr6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Mercury atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Cys11, A: Gln12, A: Asn13, A: His140, A: Glu141, A: Phe142, A: Ser144, A: Mbo201, conact list: Atom Atom Distance (A) Hg O A:Cys11 4.83 Hg CB A:Cys11 3.29 Hg CB A:Cys11 3.30 Hg SG A:Cys11 2.48 Hg SG A:Cys11 2.97 Hg C A:Cys11 3.97 Hg CA A:Cys11 4.10 Hg N A:Gln12 3.53 Hg CB A:Gln12 4.76 Hg C A:Gln12 4.33 Hg CA A:Gln12 4.23 Hg N A:Asn13 3.53 Hg CB A:Asn13 4.37 Hg CA A:Asn13 4.53 Hg O A:His140 3.85 Hg C A:His140 4.60 Hg O A:Glu141 4.73 Hg N A:Glu141 4.45 Hg CB A:Glu141 3.89 Hg C A:Glu141 3.55 Hg CA A:Glu141 3.26 Hg O A:Phe142 2.89 Hg N A:Phe142 2.92 Hg CB A:Phe142 4.67 Hg C A:Phe142 3.82 Hg CA A:Phe142 4.00 Hg OG A:Ser144 4.22 Hg CE4 A:Mbo201 4.85 Hg HG A:Mbo201 0.00 Hg HG A:Mbo201 1.20 Hg CE5 A:Mbo201 4.32 Hg CE2 A:Mbo201 3.03 Hg CE6 A:Mbo201 3.01 Hg CE1 A:Mbo201 2.06 Hg CE3 A:Mbo201 4.33 interactive model: Mercury binding site 2 out of 2 in 1dr6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 1dr6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Mercury atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Cys11, A: Gln12, A: Asn13, A: Met14, A: Gly15, A: His140, A: Glu141, A: Phe142, A: Ser144, A: Mbo201, conact list: Atom Atom Distance (A) Hg O A:Cys11 4.61 Hg N A:Cys11 4.57 Hg CB A:Cys11 3.15 Hg CB A:Cys11 3.31 Hg SG A:Cys11 1.81 Hg SG A:Cys11 2.43 Hg C A:Cys11 3.91 Hg CA A:Cys11 3.89 Hg N A:Gln12 3.86 Hg C A:Gln12 4.57 Hg CA A:Gln12 4.67 Hg N A:Asn13 3.59 Hg C A:Asn13 4.89 Hg CB A:Asn13 4.26 Hg CA A:Asn13 4.41 Hg N A:Met14 4.79 Hg O A:Gly15 4.69 Hg N A:Gly15 4.05 Hg C A:Gly15 4.88 Hg CA A:Gly15 4.26 Hg O A:His140 4.72 Hg C A:Glu141 4.46 Hg CA A:Glu141 4.38 Hg O A:Phe142 2.75 Hg N A:Phe142 3.57 Hg CB A:Phe142 4.77 Hg C A:Phe142 3.88 Hg CA A:Phe142 4.32 Hg CB A:Ser144 4.43 Hg OG A:Ser144 3.22 Hg HG A:Mbo201 1.20 Hg HG A:Mbo201 0.00 Hg CE5 A:Mbo201 4.99 Hg CE2 A:Mbo201 4.04 Hg CE6 A:Mbo201 3.64 Hg CE1 A:Mbo201 2.98 interactive model: