Arsenic in the structure of The Crystal Structure of Pyrazinamidase/Nicotinamidase From Streptococcus Mutans UA159 (pdb 3s2s)

The binding sites of Arsenic atom in the structure of The Crystal Structure of Pyrazinamidase/Nicotinamidase From Streptococcus Mutans UA159 (pdb code 3s2s). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3s2s structure was solved by X.-D.SU, X.LIU, H.ZHANG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.7 Space group P212121 a (A) 76.490 b (A) 80.120 c (A) 130.960 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16 Rfree (%) 19.1 Arsenic Binding Sites: Arsenic binding site 1 out of 4 in 3s2s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3s2s. 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: Asp9, A: Phe14, A: Tyr106, A: Val131, A: Leu132, A: Ile135, A: Cys136, A: Cad185, A: Hoh401, conact list: Atom Atom Distance (A) As OD2 A:Asp9 3.91 As CG A:Asp9 4.84 As CD1 A:Phe14 4.99 As CZ A:Phe14 4.48 As CE1 A:Phe14 4.43 As CD1 A:Tyr106 4.75 As O A:Val131 3.99 As C A:Val131 4.29 As N A:Leu132 3.77 As CB A:Leu132 4.68 As CG A:Leu132 4.65 As CA A:Leu132 4.84 As CB A:Ile135 4.24 As CG2 A:Ile135 4.13 As C A:Ile135 4.73 As N A:Cys136 3.65 As CB A:Cys136 3.22 As SG A:Cys136 2.27 As CA A:Cys136 4.02 As O1 A:Cad185 1.63 As AS A:Cad185 0.00 As C2 A:Cad185 1.98 As C1 A:Cad185 1.95 As O A:Hoh401 4.26 interactive model: Arsenic binding site 2 out of 4 in 3s2s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3s2s. 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: Asp9, B: Phe14, B: Tyr106, B: Val131, B: Leu132, B: Ile135, B: Cys136, B: Cad185, B: Hoh306, conact list: Atom Atom Distance (A) As CB B:Asp9 4.99 As OD2 B:Asp9 3.84 As CG B:Asp9 4.81 As CE2 B:Phe14 4.87 As CZ B:Phe14 4.50 As CE1 B:Phe14 4.69 As CD1 B:Tyr106 4.54 As O B:Val131 3.94 As C B:Val131 4.26 As N B:Leu132 3.79 As CB B:Leu132 4.74 As CD1 B:Leu132 4.71 As CG B:Leu132 4.59 As CA B:Leu132 4.89 As CB B:Ile135 4.32 As CG2 B:Ile135 4.18 As C B:Ile135 4.80 As N B:Cys136 3.69 As CB B:Cys136 3.20 As SG B:Cys136 2.27 As CA B:Cys136 4.02 As O1 B:Cad185 1.63 As AS B:Cad185 0.00 As C2 B:Cad185 1.93 As C1 B:Cad185 1.96 As O B:Hoh306 3.75 interactive model: Arsenic binding site 3 out of 4 in 3s2s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3s2s. 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: C: Asp9, C: Phe14, C: Tyr106, C: Val131, C: Leu132, C: Ile135, C: Cys136, C: Cad185, C: Hoh430, conact list: Atom Atom Distance (A) As CB C:Asp9 5.00 As OD2 C:Asp9 3.87 As CG C:Asp9 4.84 As CE2 C:Phe14 4.91 As CZ C:Phe14 4.50 As CE1 C:Phe14 4.62 As CD1 C:Tyr106 4.56 As O C:Val131 4.02 As C C:Val131 4.34 As N C:Leu132 3.84 As CB C:Leu132 4.70 As CD1 C:Leu132 4.92 As CG C:Leu132 4.59 As CA C:Leu132 4.90 As CB C:Ile135 4.29 As CG2 C:Ile135 4.15 As C C:Ile135 4.77 As N C:Cys136 3.68 As CB C:Cys136 3.28 As SG C:Cys136 2.28 As CA C:Cys136 4.05 As O1 C:Cad185 1.66 As AS C:Cad185 0.00 As C2 C:Cad185 1.95 As C1 C:Cad185 1.95 As O C:Hoh430 3.72 interactive model: Arsenic binding site 4 out of 4 in 3s2s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 3s2s. 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: D: Asp9, D: Phe14, D: Tyr106, D: Val131, D: Leu132, D: Ile135, D: Cys136, D: Cad185, D: Hoh315, conact list: Atom Atom Distance (A) As CB D:Asp9 4.97 As OD2 D:Asp9 3.90 As CG D:Asp9 4.86 As CE2 D:Phe14 4.74 As CZ D:Phe14 4.54 As CE1 D:Phe14 4.92 As CD1 D:Tyr106 4.51 As O D:Val131 3.89 As C D:Val131 4.25 As N D:Leu132 3.84 As CB D:Leu132 4.80 As CD1 D:Leu132 4.77 As CG D:Leu132 4.68 As CA D:Leu132 4.94 As CB D:Ile135 4.32 As CG2 D:Ile135 4.14 As C D:Ile135 4.76 As N D:Cys136 3.65 As CB D:Cys136 3.22 As SG D:Cys136 2.27 As CA D:Cys136 4.01 As O1 D:Cad185 1.62 As AS D:Cad185 0.00 As C2 D:Cad185 1.92 As C1 D:Cad185 1.97 As O D:Hoh315 3.83 interactive model: