Arsenic in the structure of W174F Mutant Creatininase, Type I (pdb 3a6e)

The binding sites of Arsenic atom in the structure of W174F Mutant Creatininase, Type I (pdb code 3a6e). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3a6e structure was solved by Y.NAKAJIMA, K.YAMASHITA, K.ITO, T.YOSHIMOTO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.0 Space group P1211 a (A) 105.900 b (A) 59.700 c (A) 145.100 alpha (°) 90.00 beta (°) 99.70 gamma (°) 90.00 Rfactor (%) 19.6 Rfree (%) 22.9 Arsenic Binding Sites: Arsenic binding site 1 out of 6 in 3a6e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3a6e. 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: Glu34, A: Asp45, A: Ser78, A: Gly119, A: His120, A: Tyr121, A: Glu122, A: Trp154, A: Glu177, A: His178, A: Glu183, A: Mn300, A: Zn301, A: Cac302, A: Hoh1082, A: Hoh1165, conact list: Atom Atom Distance (A) As OE1 A:Glu34 4.75 As OD2 A:Asp45 4.11 As OD1 A:Asp45 4.11 As CG A:Asp45 4.48 As O A:Ser78 4.76 As O A:Gly119 4.20 As ND1 A:His120 4.83 As C A:His120 4.82 As CA A:His120 4.51 As N A:Tyr121 4.03 As CB A:Tyr121 4.43 As CA A:Tyr121 4.89 As OE1 A:Glu122 4.95 As CZ3 A:Trp154 4.91 As CH2 A:Trp154 4.94 As O A:Glu177 4.54 As ND1 A:His178 4.18 As OE1 A:Glu183 4.06 As OE2 A:Glu183 4.50 As CD A:Glu183 4.46 As MN A:Mn300 3.05 As ZN A:Zn301 3.30 As O1 A:Cac302 1.74 As O2 A:Cac302 1.74 As AS A:Cac302 0.00 As C2 A:Cac302 1.96 As C1 A:Cac302 1.96 As O A:Hoh1082 3.37 As O A:Hoh1165 4.91 interactive model: Arsenic binding site 2 out of 6 in 3a6e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3a6e. 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: Glu34, B: Asp45, B: Ser78, B: Gly119, B: His120, B: Tyr121, B: Trp154, B: Glu177, B: His178, B: Glu183, B: Mn300, B: Zn301, B: Cac303, B: Hoh1135, B: Hoh1189, B: Hoh1749, conact list: Atom Atom Distance (A) As OE2 B:Glu34 4.76 As OD2 B:Asp45 3.99 As OD1 B:Asp45 4.21 As CG B:Asp45 4.45 As O B:Ser78 4.78 As O B:Gly119 4.21 As ND1 B:His120 4.77 As C B:His120 4.92 As CA B:His120 4.60 As N B:Tyr121 4.13 As CB B:Tyr121 4.47 As CA B:Tyr121 4.97 As CZ3 B:Trp154 4.94 As CH2 B:Trp154 4.93 As O B:Glu177 4.57 As ND1 B:His178 4.13 As CE1 B:His178 4.97 As OE1 B:Glu183 4.03 As OE2 B:Glu183 4.48 As CD B:Glu183 4.47 As MN B:Mn300 3.06 As ZN B:Zn301 3.29 As O1 B:Cac303 1.75 As O2 B:Cac303 1.74 As AS B:Cac303 0.00 As C2 B:Cac303 1.96 As C1 B:Cac303 1.96 As O B:Hoh1135 3.45 As O B:Hoh1189 4.85 As O B:Hoh1749 4.86 interactive model: Arsenic binding site 3 out of 6 in 3a6e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3a6e. 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: Glu34, C: Asp45, C: Ser78, C: Gly119, C: His120, C: Tyr121, C: Glu122, C: Trp154, C: Glu177, C: His178, C: Glu183, C: Mn300, C: Zn301, C: Cac304, C: Hoh1177, C: Hoh1234, conact list: Atom Atom Distance (A) As OE2 C:Glu34 4.70 As OD2 C:Asp45 4.13 As OD1 C:Asp45 4.23 As CG C:Asp45 4.52 As O C:Ser78 4.81 As O C:Gly119 4.25 As ND1 C:His120 4.78 As C C:His120 4.91 As CA C:His120 4.60 As N C:Tyr121 4.12 As CB C:Tyr121 4.51 As CA C:Tyr121 4.98 As OE1 C:Glu122 4.99 As CZ3 C:Trp154 4.91 As CH2 C:Trp154 4.84 As O C:Glu177 4.51 As ND1 C:His178 4.12 As CE1 C:His178 4.97 As OE1 C:Glu183 4.11 As OE2 C:Glu183 4.47 As CD C:Glu183 4.52 As MN C:Mn300 3.09 As ZN C:Zn301 3.30 As O1 C:Cac304 1.74 As O2 C:Cac304 1.74 As AS C:Cac304 0.00 As C2 C:Cac304 1.96 As C1 C:Cac304 1.96 As O C:Hoh1177 3.45 As O C:Hoh1234 4.89 interactive model: Arsenic binding site 4 out of 6 in 3a6e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 3a6e. 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: Glu34, D: Asp45, D: Ser78, D: Gly119, D: His120, D: Tyr121, D: Glu122, D: Trp154, D: Glu177, D: His178, D: Glu183, D: Mn300, D: Zn301, D: Cac305, D: Hoh1074, D: Hoh1184, conact list: Atom Atom Distance (A) As OE2 D:Glu34 4.80 As OD2 D:Asp45 4.11 As OD1 D:Asp45 4.18 As CG D:Asp45 4.50 As O D:Ser78 4.64 As O D:Gly119 4.22 As ND1 D:His120 4.84 As C D:His120 4.93 As CA D:His120 4.62 As N D:Tyr121 4.14 As CB D:Tyr121 4.48 As CA D:Tyr121 4.97 As OE1 D:Glu122 5.00 As CZ3 D:Trp154 4.93 As CH2 D:Trp154 4.93 As O D:Glu177 4.55 As ND1 D:His178 4.13 As CE1 D:His178 4.96 As OE1 D:Glu183 3.99 As OE2 D:Glu183 4.41 As CD D:Glu183 4.40 As MN D:Mn300 2.99 As ZN D:Zn301 3.28 As O1 D:Cac305 1.74 As O2 D:Cac305 1.75 As AS D:Cac305 0.00 As C2 D:Cac305 1.96 As C1 D:Cac305 1.96 As O D:Hoh1074 3.39 As O D:Hoh1184 4.92 interactive model: Arsenic binding site 5 out of 6 in 3a6e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Arsenic in the PDB 3a6e. 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: Glu34, E: Asp45, E: Ser78, E: Gly119, E: His120, E: Tyr121, E: Trp154, E: Glu177, E: His178, E: Glu183, E: Mn300, E: Zn301, E: Cac306, E: Hoh1289, E: Hoh1305, conact list: Atom Atom Distance (A) As OE2 E:Glu34 4.82 As OD2 E:Asp45 4.25 As OD1 E:Asp45 4.07 As CG E:Asp45 4.52 As O E:Ser78 4.73 As O E:Gly119 4.20 As ND1 E:His120 4.85 As C E:His120 4.91 As CA E:His120 4.59 As N E:Tyr121 4.12 As CB E:Tyr121 4.48 As CA E:Tyr121 4.97 As CZ3 E:Trp154 4.82 As CH2 E:Trp154 4.75 As O E:Glu177 4.65 As ND1 E:His178 4.20 As OE1 E:Glu183 4.00 As OE2 E:Glu183 4.81 As CD E:Glu183 4.67 As MN E:Mn300 3.10 As ZN E:Zn301 3.42 As O1 E:Cac306 1.75 As O2 E:Cac306 1.74 As AS E:Cac306 0.00 As C2 E:Cac306 1.96 As C1 E:Cac306 1.96 As O E:Hoh1289 3.38 As O E:Hoh1305 5.00 interactive model: Arsenic binding site 6 out of 6 in 3a6e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Arsenic in the PDB 3a6e. 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: F: Glu34, F: Asp45, F: Ser78, F: Gly119, F: His120, F: Tyr121, F: Glu122, F: Trp154, F: Glu177, F: His178, F: Glu183, F: Mn300, F: Zn301, F: Cac307, F: Hoh1246, conact list: Atom Atom Distance (A) As OE2 F:Glu34 4.81 As OD2 F:Asp45 4.36 As OD1 F:Asp45 4.08 As CG F:Asp45 4.56 As O F:Ser78 4.87 As O F:Gly119 4.23 As ND1 F:His120 4.81 As C F:His120 4.90 As CA F:His120 4.60 As N F:Tyr121 4.10 As CB F:Tyr121 4.42 As CA F:Tyr121 4.93 As OE1 F:Glu122 4.93 As CZ3 F:Trp154 4.83 As CH2 F:Trp154 4.71 As O F:Glu177 4.56 As ND1 F:His178 4.21 As OE1 F:Glu183 4.58 As OE2 F:Glu183 4.17 As CD F:Glu183 4.61 As MN F:Mn300 3.07 As ZN F:Zn301 3.41 As O1 F:Cac307 1.74 As O2 F:Cac307 1.74 As AS F:Cac307 0.00 As C2 F:Cac307 1.96 As C1 F:Cac307 1.96 As O F:Hoh1246 3.47 interactive model: