Arsenic in the structure of Ascaris Suum Carboxypeptidase Inhibitor in Complex With Human Carboxypeptidase A1 (pdb 3fju)

The binding sites of Arsenic atom in the structure of Ascaris Suum Carboxypeptidase Inhibitor in Complex With Human Carboxypeptidase A1 (pdb code 3fju). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3fju structure was solved by L.SANGLAS, F.X.AVILES, R.HUBER, F.X.GOMIS-RUTH, J.L.AROLAS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 46.4-1.6 Space group P212121 a (A) 55.470 b (A) 78.700 c (A) 84.500 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 15.7 Rfree (%) 20 Arsenic Binding Sites: Arsenic binding site 1 out of 4 in 3fju Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3fju. 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: His31, A: Zn506, A: Zn507, A: Cac511, A: Cac512, A: Act517, A: Hoh525, A: Hoh1014, conact list: Atom Atom Distance (A) As NE2 A:His31 4.24 As CE1 A:His31 4.39 As ZN A:Zn506 3.16 As ZN A:Zn507 3.32 As O1 A:Cac511 1.75 As O2 A:Cac511 1.76 As AS A:Cac511 0.00 As C2 A:Cac511 1.96 As C1 A:Cac511 1.97 As O1 A:Cac512 4.26 As O2 A:Cac512 3.83 As AS A:Cac512 4.80 As O A:Act517 4.59 As O A:Hoh525 3.69 As O A:Hoh1014 3.68 interactive model: Arsenic binding site 2 out of 4 in 3fju Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3fju. 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: His31, A: Zn506, A: Zn507, A: Cac511, A: Cac512, A: Act517, A: Hoh525, A: Hoh937, conact list: Atom Atom Distance (A) As NE2 A:His31 4.66 As CD2 A:His31 4.98 As ZN A:Zn506 3.22 As ZN A:Zn507 3.26 As O1 A:Cac511 4.39 As O2 A:Cac511 4.36 As AS A:Cac511 4.80 As O1 A:Cac512 1.73 As O2 A:Cac512 1.74 As AS A:Cac512 0.00 As C2 A:Cac512 1.96 As C1 A:Cac512 1.96 As O A:Act517 3.93 As C A:Act517 4.34 As OXT A:Act517 4.26 As O A:Hoh525 3.88 As O A:Hoh937 4.06 interactive model: Arsenic binding site 3 out of 4 in 3fju Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3fju. 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: His303, A: His307, A: Zn502, A: Zn503, A: Cac513, A: Act518, A: Hoh688, A: Hoh716, A: Hoh718, A: Hoh719, conact list: Atom Atom Distance (A) As ND1 A:His303 4.47 As CE1 A:His303 4.41 As NE2 A:His307 4.55 As CE1 A:His307 4.45 As ZN A:Zn502 3.33 As ZN A:Zn503 3.37 As O1 A:Cac513 1.74 As O2 A:Cac513 1.74 As AS A:Cac513 0.00 As C2 A:Cac513 1.97 As C1 A:Cac513 1.96 As O A:Act518 3.95 As C A:Act518 4.64 As OXT A:Act518 4.66 As O A:Hoh688 4.68 As O A:Hoh716 4.73 As O A:Hoh718 4.01 As O A:Hoh719 3.98 interactive model: Arsenic binding site 4 out of 4 in 3fju Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 3fju. 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: Glu16, A: Asp20, A: Zn505, A: Zn509, A: Cac514, A: Hoh726, A: Hoh768, A: Hoh773, A: Hoh920, A: Hoh1006, conact list: Atom Atom Distance (A) As OE1 A:Glu16 3.52 As OE2 A:Glu16 4.10 As CD A:Glu16 4.18 As OD1 A:Asp20 4.29 As ZN A:Zn505 3.34 As ZN A:Zn509 3.40 As O1 A:Cac514 1.73 As O2 A:Cac514 1.76 As AS A:Cac514 0.00 As C2 A:Cac514 1.97 As C1 A:Cac514 1.95 As O A:Hoh726 3.86 As O A:Hoh768 4.55 As O A:Hoh773 4.39 As O A:Hoh920 3.83 As O A:Hoh1006 4.89 interactive model: