Mercury in the structure of Complex of Human Carbonic Anhydrase II With 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide (pdb 3vbd)

The binding sites of Mercury atom in the structure of Complex of Human Carbonic Anhydrase II With 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide (pdb code 3vbd). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 3vbd structure was solved by P.MADER, J.BRYNDA, P.REZACOVA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-1.1 Space group P1211 a (A) 42.010 b (A) 41.180 c (A) 71.760 alpha (°) 90.00 beta (°) 104.33 gamma (°) 90.00 Rfactor (%) 13.4 Rfree (%) 16 Mercury Binding Sites: Mercury binding site 1 out of 3 in 3vbd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 3vbd. 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: Val1135, A: Gln1136, A: Gln1137, A: Pro1138, A: Leu1204, A: Glu1205, A: Cys1206, A: Mbo2003, A: Hoh6128, A: Hoh6194, A: Hoh6255, A: Hoh6401, conact list: Atom Atom Distance (A) Hg O A:Val1135 4.02 Hg C A:Val1135 4.51 Hg O A:Gln1136 4.73 Hg N A:Gln1136 4.91 Hg C A:Gln1136 4.21 Hg CA A:Gln1136 4.74 Hg O A:Gln1137 2.86 Hg N A:Gln1137 3.71 Hg C A:Gln1137 3.31 Hg CA A:Gln1137 4.05 Hg N A:Pro1138 3.90 Hg CD A:Pro1138 4.98 Hg C A:Pro1138 4.95 Hg CA A:Pro1138 4.03 Hg CB A:Leu1204 4.91 Hg C A:Leu1204 4.85 Hg O A:Glu1205 3.10 Hg N A:Glu1205 4.22 Hg C A:Glu1205 3.45 Hg CA A:Glu1205 4.39 Hg N A:Cys1206 3.70 Hg CB A:Cys1206 3.32 Hg CB A:Cys1206 3.46 Hg SG A:Cys1206 2.32 Hg SG A:Cys1206 3.12 Hg C A:Cys1206 4.97 Hg CA A:Cys1206 3.50 Hg CA A:Cys1206 3.51 Hg CE4 A:Mbo2003 4.92 Hg CE4 A:Mbo2003 4.43 Hg HG A:Mbo2003 0.00 Hg HG A:Mbo2003 1.09 Hg CE5 A:Mbo2003 4.35 Hg CE5 A:Mbo2003 4.19 Hg CE2 A:Mbo2003 3.01 Hg CE2 A:Mbo2003 2.21 Hg CE6 A:Mbo2003 3.01 Hg CE6 A:Mbo2003 2.99 Hg CE1 A:Mbo2003 2.03 Hg CE1 A:Mbo2003 1.67 Hg CE3 A:Mbo2003 4.34 Hg CE3 A:Mbo2003 3.59 Hg O A:Hoh6128 3.89 Hg O A:Hoh6194 3.27 Hg O A:Hoh6255 4.58 Hg O A:Hoh6401 4.14 interactive model: Mercury binding site 2 out of 3 in 3vbd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 3vbd. 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: Ala1134, A: Val1135, A: Gln1136, A: Gln1137, A: Pro1138, A: Leu1204, A: Glu1205, A: Cys1206, A: Mbo2003, A: Hoh6128, A: Hoh6194, A: Hoh6321, conact list: Atom Atom Distance (A) Hg O A:Ala1134 4.74 Hg O A:Val1135 3.13 Hg CB A:Val1135 4.87 Hg C A:Val1135 3.71 Hg CA A:Val1135 4.23 Hg O A:Gln1136 4.95 Hg N A:Gln1136 4.34 Hg C A:Gln1136 4.21 Hg CA A:Gln1136 4.41 Hg O A:Gln1137 3.23 Hg N A:Gln1137 3.75 Hg C A:Gln1137 3.88 Hg CA A:Gln1137 4.42 Hg N A:Pro1138 4.71 Hg CA A:Pro1138 4.91 Hg CB A:Leu1204 4.11 Hg C A:Leu1204 4.45 Hg CA A:Leu1204 4.82 Hg O A:Glu1205 3.73 Hg N A:Glu1205 4.10 Hg C A:Glu1205 3.75 Hg CA A:Glu1205 4.56 Hg N A:Cys1206 3.71 Hg CB A:Cys1206 2.93 Hg CB A:Cys1206 3.10 Hg SG A:Cys1206 1.47 Hg SG A:Cys1206 2.29 Hg CA A:Cys1206 3.53 Hg CA A:Cys1206 3.55 Hg HG A:Mbo2003 1.09 Hg HG A:Mbo2003 0.00 Hg CE5 A:Mbo2003 4.54 Hg CE2 A:Mbo2003 4.04 Hg CE2 A:Mbo2003 3.12 Hg CE6 A:Mbo2003 3.84 Hg CE6 A:Mbo2003 3.20 Hg CE1 A:Mbo2003 3.03 Hg CE1 A:Mbo2003 2.16 Hg CE3 A:Mbo2003 4.42 Hg O A:Hoh6128 3.83 Hg O A:Hoh6194 2.66 Hg O A:Hoh6321 4.85 interactive model: Mercury binding site 3 out of 3 in 3vbd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 3vbd. 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: His1004, A: Trp1005, A: Asn1062, A: Gly1063, A: His1064, A: Mbo2004, A: Hoh6060, A: Hoh6099, conact list: Atom Atom Distance (A) Hg NE2 A:His1004 4.23 Hg CD2 A:His1004 4.48 Hg CZ2 A:Trp1005 4.33 Hg CE2 A:Trp1005 4.74 Hg CH2 A:Trp1005 4.76 Hg O A:Asn1062 2.89 Hg CB A:Asn1062 4.87 Hg C A:Asn1062 3.93 Hg OD1 A:Asn1062 4.27 Hg CG A:Asn1062 4.63 Hg O A:Gly1063 4.09 Hg N A:Gly1063 4.46 Hg C A:Gly1063 3.71 Hg CA A:Gly1063 4.12 Hg NE2 A:His1064 4.06 Hg NE2 A:His1064 1.60 Hg N A:His1064 3.64 Hg CB A:His1064 3.61 Hg CB A:His1064 3.43 Hg ND1 A:His1064 2.00 Hg ND1 A:His1064 2.91 Hg CD2 A:His1064 4.20 Hg CD2 A:His1064 1.21 Hg CE1 A:His1064 2.86 Hg CE1 A:His1064 2.65 Hg CG A:His1064 3.13 Hg CG A:His1064 2.26 Hg CA A:His1064 4.18 Hg CE4 A:Mbo2004 4.95 Hg HG A:Mbo2004 0.00 Hg CE5 A:Mbo2004 4.27 Hg CE2 A:Mbo2004 3.36 Hg CE6 A:Mbo2004 2.91 Hg CE1 A:Mbo2004 2.22 Hg CE3 A:Mbo2004 4.57 Hg O A:Hoh6060 4.87 Hg O A:Hoh6099 3.30 interactive model: