Arsenic in the structure of Crystal Structure of Plasmodium Falciparum Fabz At 2.1 A (pdb 1z6b)

The binding sites of Arsenic atom in the structure of Crystal Structure of Plasmodium Falciparum Fabz At 2.1 A (pdb code 1z6b). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1z6b structure was solved by D.KOSTREWA, F.K.WINKLER, G.FOLKERS, L.SCAPOZZA, R.PEROZZO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 87.7-2.1 Space group C2221 a (A) 90.604 b (A) 127.490 c (A) 173.673 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.4 Rfree (%) 22.2 Arsenic Binding Sites: Arsenic binding site 1 out of 6 in 1z6b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1z6b. 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: His98, A: Glu147, A: Ala150, A: Gln151, A: Phe169, A: Phe171, B: His133, B: Phe134, A: Cac402, B: Cl302, A: Hoh516, conact list: Atom Atom Distance (A) As NE2 A:His98 3.47 As CD2 A:His98 4.58 As CE1 A:His98 4.16 As OE1 A:Glu147 4.09 As OE2 A:Glu147 3.64 As CD A:Glu147 4.27 As CB A:Ala150 4.80 As CG A:Gln151 4.94 As O A:Phe169 3.74 As CE2 A:Phe169 3.98 As CD2 A:Phe169 4.38 As CZ A:Phe169 4.22 As C A:Phe169 4.80 As CE1 A:Phe169 4.79 As CG A:Phe169 4.95 As N A:Phe171 4.76 As CD2 A:Phe171 4.93 As NE2 B:His133 4.11 As CD2 B:His133 4.92 As CZ B:Phe134 4.92 As O1 A:Cac402 1.74 As O2 A:Cac402 1.74 As AS A:Cac402 0.00 As C2 A:Cac402 1.96 As C1 A:Cac402 1.95 As CL B:Cl302 4.11 As O A:Hoh516 4.50 interactive model: Arsenic binding site 2 out of 6 in 1z6b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1z6b. 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: His133, A: Phe134, B: His98, B: Glu147, B: Gln151, B: Phe171, A: Cl301, B: Cac401, B: Hoh515, B: Hoh535, conact list: Atom Atom Distance (A) As NE2 A:His133 4.20 As CD2 A:His133 4.87 As CZ A:Phe134 4.85 As NE2 B:His98 3.37 As CD2 B:His98 4.43 As CE1 B:His98 4.16 As OE1 B:Glu147 4.08 As OE2 B:Glu147 3.64 As CD B:Glu147 4.23 As CG B:Gln151 4.90 As CB B:Phe171 4.60 As CD2 B:Phe171 4.77 As CL A:Cl301 4.07 As O1 B:Cac401 1.74 As O2 B:Cac401 1.75 As AS B:Cac401 0.00 As C2 B:Cac401 1.95 As C1 B:Cac401 1.96 As O B:Hoh515 4.41 As O B:Hoh535 4.23 interactive model: Arsenic binding site 3 out of 6 in 1z6b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 1z6b. 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: His98, C: Glu147, C: Ala150, C: Phe169, C: Phe171, D: His133, D: Phe134, C: Cac404, D: Cl304, C: Hoh510, conact list: Atom Atom Distance (A) As NE2 C:His98 3.57 As CD2 C:His98 4.75 As CE1 C:His98 4.16 As OE1 C:Glu147 4.17 As OE2 C:Glu147 3.72 As CD C:Glu147 4.31 As CB C:Ala150 4.83 As O C:Phe169 4.20 As CE2 C:Phe169 4.04 As CD2 C:Phe169 4.59 As CZ C:Phe169 4.19 As CE1 C:Phe169 4.84 As N C:Phe171 4.78 As CD2 C:Phe171 4.77 As NE2 D:His133 4.40 As CZ D:Phe134 4.99 As O1 C:Cac404 1.74 As O2 C:Cac404 1.75 As AS C:Cac404 0.00 As C2 C:Cac404 1.96 As C1 C:Cac404 1.95 As CL D:Cl304 4.31 As O C:Hoh510 4.62 interactive model: Arsenic binding site 4 out of 6 in 1z6b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 1z6b. 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: His133, C: Phe134, D: His98, D: Glu147, D: Phe169, D: Phe171, C: Cl303, D: Cac403, D: Hoh510, conact list: Atom Atom Distance (A) As NE2 C:His133 4.20 As CD2 C:His133 4.89 As CZ C:Phe134 4.82 As NE2 D:His98 3.31 As CD2 D:His98 4.40 As CE1 D:His98 4.04 As OE1 D:Glu147 4.15 As OE2 D:Glu147 3.67 As CD D:Glu147 4.34 As O D:Phe169 4.07 As CE2 D:Phe169 4.04 As CD2 D:Phe169 4.50 As CZ D:Phe169 4.42 As N D:Phe171 4.99 As CD2 D:Phe171 4.81 As CL C:Cl303 4.11 As O1 D:Cac403 1.74 As O2 D:Cac403 1.74 As AS D:Cac403 0.00 As C2 D:Cac403 1.96 As C1 D:Cac403 1.95 As O D:Hoh510 4.54 interactive model: Arsenic binding site 5 out of 6 in 1z6b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Arsenic in the PDB 1z6b. 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: E: His98, E: Glu147, E: Ala150, E: Phe169, E: Phe171, F: His133, F: Phe134, E: Cac406, F: Cl306, E: Hoh524, conact list: Atom Atom Distance (A) As NE2 E:His98 3.50 As CD2 E:His98 4.63 As CE1 E:His98 4.16 As OE1 E:Glu147 4.33 As OE2 E:Glu147 3.65 As CD E:Glu147 4.38 As CB E:Ala150 4.83 As O E:Phe169 3.88 As CE2 E:Phe169 4.07 As CD2 E:Phe169 4.58 As CZ E:Phe169 4.22 As C E:Phe169 4.92 As CE1 E:Phe169 4.84 As N E:Phe171 4.84 As CD2 E:Phe171 4.84 As NE2 F:His133 4.23 As CZ F:Phe134 5.00 As O1 E:Cac406 1.74 As O2 E:Cac406 1.75 As AS E:Cac406 0.00 As C2 E:Cac406 1.96 As C1 E:Cac406 1.96 As CL F:Cl306 4.28 As O E:Hoh524 4.64 interactive model: Arsenic binding site 6 out of 6 in 1z6b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Arsenic in the PDB 1z6b. 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: E: His133, E: Phe134, F: His98, F: Glu147, F: Ala150, F: Gln151, F: Phe169, F: Leu170, F: Phe171, E: Cl305, F: Cac405, F: Hoh511, conact list: Atom Atom Distance (A) As NE2 E:His133 4.30 As CZ E:Phe134 4.97 As NE2 F:His98 3.46 As CD2 F:His98 4.58 As CE1 F:His98 4.16 As OE1 F:Glu147 4.24 As OE2 F:Glu147 3.73 As CD F:Glu147 4.38 As CB F:Ala150 4.91 As CG F:Gln151 4.85 As O F:Phe169 4.40 As CE2 F:Phe169 3.84 As CD2 F:Phe169 4.49 As CZ F:Phe169 4.03 As CE1 F:Phe169 4.81 As CA F:Leu170 4.90 As N F:Phe171 4.72 As CD2 F:Phe171 4.85 As CL E:Cl305 4.33 As O1 F:Cac405 1.75 As O2 F:Cac405 1.75 As AS F:Cac405 0.00 As C2 F:Cac405 1.96 As C1 F:Cac405 1.95 As O F:Hoh511 4.75 interactive model: