Arsenic in the structure of Crystal Structure of Human XRCC4 (pdb 1fu1)

The binding sites of Arsenic atom in the structure of Crystal Structure of Human XRCC4 (pdb code 1fu1). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1fu1 structure was solved by M.JUNOP, M.MODESTI, A.GUARNE, M.GELLERT, W.YANG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.9-2.7 Space group C121 a (A) 164.892 b (A) 74.793 c (A) 87.307 alpha (°) 90.00 beta (°) 103.97 gamma (°) 90.00 Rfactor (%) 23.1 Rfree (%) 26.3 Arsenic Binding Sites: Arsenic binding site 1 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1fu1. 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: Trp43, A: Lys90, A: Glu91, A: Ser92, A: Cas93, A: Leu113, A: Lys115, conact list: Atom Atom Distance (A) As CD1 A:Trp43 4.93 As NE1 A:Trp43 4.98 As O A:Lys90 4.98 As O A:Glu91 4.15 As C A:Glu91 4.71 As C A:Ser92 4.87 As N A:Cas93 4.29 As CB A:Cas93 3.08 As CE2 A:Cas93 1.94 As SG A:Cas93 2.26 As AS A:Cas93 0.00 As CE1 A:Cas93 1.90 As CA A:Cas93 3.90 As O A:Leu113 4.48 As N A:Lys115 4.90 As CB A:Lys115 4.95 interactive model: Arsenic binding site 2 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1fu1. 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: Arg124, A: Glu125, A: Cas128, B: Arg407, B: Thr417, A: Hoh505, conact list: Atom Atom Distance (A) As O A:Arg124 4.26 As C A:Arg124 4.78 As N A:Glu125 4.95 As CA A:Glu125 4.58 As CB A:Cas128 3.04 As CE2 A:Cas128 1.94 As SG A:Cas128 2.26 As AS A:Cas128 0.00 As CE1 A:Cas128 1.91 As CA A:Cas128 4.48 As NH1 B:Arg407 4.12 As CB B:Thr417 4.97 As OG1 B:Thr417 4.61 As O A:Hoh505 4.74 interactive model: Arsenic binding site 3 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 1fu1. 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: Ile5, A: Tyr129, A: Cas130, B: Cas530, B: Leu531, B: Thr534, conact list: Atom Atom Distance (A) As CD1 A:Ile5 4.78 As CE2 A:Tyr129 4.87 As CD2 A:Tyr129 4.85 As O A:Cas130 4.85 As N A:Cas130 4.60 As CB A:Cas130 3.08 As CE2 A:Cas130 1.90 As SG A:Cas130 2.25 As AS A:Cas130 0.00 As C A:Cas130 4.72 As CE1 A:Cas130 1.90 As CA A:Cas130 3.63 As O B:Cas530 4.58 As CB B:Cas530 4.04 As CE2 B:Cas530 4.75 As C B:Cas530 4.56 As CA B:Cas530 4.94 As N B:Leu531 4.77 As CB B:Thr534 4.44 As CG2 B:Thr534 3.72 interactive model: Arsenic binding site 4 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 1fu1. 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: Cas165, A: Val166, conact list: Atom Atom Distance (A) As O A:Cas165 4.12 As CB A:Cas165 3.18 As CE2 A:Cas165 1.92 As SG A:Cas165 2.29 As AS A:Cas165 0.00 As C A:Cas165 3.89 As CE1 A:Cas165 1.89 As CA A:Cas165 4.14 As N A:Val166 4.07 As CA A:Val166 4.57 interactive model: Arsenic binding site 5 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Arsenic in the PDB 1fu1. 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: Lys490, B: Glu491, B: Ser492, B: Cas493, B: Leu513, conact list: Atom Atom Distance (A) As O B:Lys490 4.29 As C B:Lys490 4.97 As O B:Glu491 3.87 As C B:Glu491 4.23 As CA B:Glu491 4.96 As O B:Ser492 3.71 As N B:Ser492 4.58 As C B:Ser492 3.82 As CA B:Ser492 4.61 As N B:Cas493 3.94 As CB B:Cas493 2.94 As CE2 B:Cas493 1.95 As SG B:Cas493 2.23 As AS B:Cas493 0.00 As CE1 B:Cas493 1.91 As CA B:Cas493 3.98 As O B:Leu513 4.87 interactive model: Arsenic binding site 6 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Arsenic in the PDB 1fu1. 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: Arg7, A: Thr17, B: Arg524, B: Glu525, B: Cas528, A: Hoh508, conact list: Atom Atom Distance (A) As NH1 A:Arg7 4.93 As CB A:Thr17 4.79 As CG2 A:Thr17 4.90 As OG1 A:Thr17 4.68 As O B:Arg524 4.71 As CA B:Glu525 4.95 As CB B:Cas528 3.11 As CE2 B:Cas528 1.93 As SG B:Cas528 2.26 As AS B:Cas528 0.00 As CE1 B:Cas528 1.89 As CA B:Cas528 4.56 As O A:Hoh508 4.95 interactive model: Arsenic binding site 7 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Arsenic in the PDB 1fu1. 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: Cas130, A: Leu131, A: Thr134, B: Cas530, B: Thr533, conact list: Atom Atom Distance (A) As O A:Cas130 4.61 As CB A:Cas130 4.21 As CE2 A:Cas130 4.33 As C A:Cas130 4.64 As N A:Leu131 4.84 As CB A:Thr134 4.53 As CG2 A:Thr134 3.86 As O B:Cas530 4.87 As N B:Cas530 4.57 As CB B:Cas530 3.13 As CE2 B:Cas530 1.92 As SG B:Cas530 2.24 As AS B:Cas530 0.00 As C B:Cas530 4.76 As CE1 B:Cas530 1.88 As CA B:Cas530 3.65 As CB B:Thr533 4.97 interactive model: Arsenic binding site 8 out of 8 in 1fu1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Arsenic in the PDB 1fu1. 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: Phe562, B: Cas565, B: Val566, B: Lys569, conact list: Atom Atom Distance (A) As CE1 B:Phe562 4.97 As O B:Cas565 4.51 As CB B:Cas565 3.13 As CE2 B:Cas565 1.96 As SG B:Cas565 2.27 As AS B:Cas565 0.00 As C B:Cas565 4.12 As CE1 B:Cas565 1.90 As CA B:Cas565 4.27 As N B:Val566 4.14 As CG2 B:Val566 4.64 As CA B:Val566 4.67 As CD B:Lys569 4.89 interactive model: