Arsenic in the structure of Human Glyoxalase II With Cacodylate and Acetate Ions Present in the Active Site (pdb 1qh3)

The binding sites of Arsenic atom in the structure of Human Glyoxalase II With Cacodylate and Acetate Ions Present in the Active Site (pdb code 1qh3). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1qh3 structure was solved by A.D.CAMERON, M.RIDDERSTROM, B.OLIN, B.MANNERVIK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 15.0-1.9 Space group P212121 a (A) 39.080 b (A) 72.370 c (A) 162.060 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.4 Rfree (%) 23.9 Arsenic Binding Sites: Arsenic binding site 1 out of 4 in 1qh3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1qh3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His56, A: Asp58, A: His110, A: Asp134, A: Tyr145, A: His173, A: Tyr175, A: Zn261, A: Zn262, A: Cac463, A: Hoh468, A: Hoh473, A: Hoh506, conact list: Atom Atom Distance (A) As ND1 A:His56 4.14 As CE1 A:His56 4.78 As OD2 A:Asp58 4.66 As OD1 A:Asp58 4.59 As CG A:Asp58 5.00 As NE2 A:His110 4.42 As CE1 A:His110 4.41 As OD2 A:Asp134 3.68 As CG A:Asp134 4.83 As CE2 A:Tyr145 4.42 As OH A:Tyr145 4.63 As NE2 A:His173 4.79 As OH A:Tyr175 4.95 As ZN A:Zn261 3.28 As ZN A:Zn262 3.72 As O1 A:Cac463 1.83 As O2 A:Cac463 1.76 As AS A:Cac463 0.00 As C2 A:Cac463 1.97 As C1 A:Cac463 2.00 As O A:Hoh468 2.77 As O A:Hoh473 4.20 As O A:Hoh506 3.31 interactive model: Arsenic binding site 2 out of 4 in 1qh3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1qh3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp150, A: Cys153, A: Lys154, A: Leu157, A: Glu158, A: Val242, conact list: Atom Atom Distance (A) As O A:Asp150 4.75 As O A:Cys153 3.87 As CB A:Cys153 2.99 As SG A:Cys153 2.20 As C A:Cys153 3.62 As CA A:Cys153 3.90 As N A:Lys154 3.86 As CG A:Lys154 4.38 As CA A:Lys154 4.36 As CD1 A:Leu157 4.58 As OE2 A:Glu158 3.46 As CD A:Glu158 4.43 As CG2 A:Val242 4.38 interactive model: Arsenic binding site 3 out of 4 in 1qh3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 1qh3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: His56, B: Asp58, B: His110, B: Asp134, B: Tyr145, B: His173, B: Tyr175, B: Zn261, B: Zn262, B: Cac469, B: Hoh473, B: Hoh478, B: Hoh511, B: Hoh616, conact list: Atom Atom Distance (A) As ND1 B:His56 4.26 As CE1 B:His56 4.79 As OD2 B:Asp58 4.37 As OD1 B:Asp58 4.42 As CG B:Asp58 4.75 As NE2 B:His110 4.42 As CE1 B:His110 4.44 As OD2 B:Asp134 3.60 As CG B:Asp134 4.79 As CE2 B:Tyr145 4.69 As NE2 B:His173 4.45 As CE1 B:His173 4.94 As OH B:Tyr175 4.77 As ZN B:Zn261 3.32 As ZN B:Zn262 3.54 As O1 B:Cac469 1.82 As O2 B:Cac469 1.77 As AS B:Cac469 0.00 As C2 B:Cac469 1.97 As C1 B:Cac469 1.99 As O B:Hoh473 2.69 As O B:Hoh478 4.40 As O B:Hoh511 3.21 As O B:Hoh616 3.53 interactive model: Arsenic binding site 4 out of 4 in 1qh3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 1qh3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asp150, B: Cys153, B: Lys154, B: Leu157, B: Glu158, B: Val242, B: Hoh643, conact list: Atom Atom Distance (A) As O B:Asp150 4.77 As O B:Cys153 3.63 As CB B:Cys153 3.08 As SG B:Cys153 2.23 As C B:Cys153 3.38 As CA B:Cys153 3.79 As N B:Lys154 3.57 As CB B:Lys154 4.89 As CG B:Lys154 4.51 As CA B:Lys154 4.09 As CB B:Leu157 4.64 As CD1 B:Leu157 4.57 As CG B:Leu157 4.92 As OE1 B:Glu158 4.63 As OE2 B:Glu158 3.35 As CD B:Glu158 3.96 As CG B:Glu158 4.51 As CG2 B:Val242 4.64 As O B:Hoh643 4.53 interactive model: