Chlorine in the structure of Cocaine Esterase, Wild Type, Without A Ligand (pdb 3i2j)

The binding sites of Chlorine atom in the structure of Cocaine Esterase, Wild Type, Without A Ligand (pdb code 3i2j). This binding sites where shown with 5.0 Angstroms radius around Chlorine atom. The 3i2j structure was solved by J.J.G.TESMER, M.R.NANCE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.0 Space group P6522 a (A) 105.801 b (A) 105.801 c (A) 222.238 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 16.7 Rfree (%) 17.8 Chlorine Binding Sites: Chlorine binding site 1 out of 6 in 3i2j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Chlorine in the PDB 3i2j. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp296, A: Arg297, A: Lys298, A: Arg472, A: Hoh870, A: Hoh1145, A: Hoh1146, conact list: Atom Atom Distance (A) Cl O A:Asp296 4.44 Cl C A:Asp296 4.93 Cl N A:Arg297 4.67 Cl CB A:Arg297 4.69 Cl CD A:Arg297 3.85 Cl CZ A:Arg297 4.68 Cl C A:Arg297 4.01 Cl CG A:Arg297 4.59 Cl NE A:Arg297 4.65 Cl NH1 A:Arg297 3.91 Cl CA A:Arg297 3.78 Cl O A:Lys298 3.67 Cl O A:Lys298 3.61 Cl N A:Lys298 3.22 Cl N A:Lys298 3.23 Cl CB A:Lys298 4.30 Cl CB A:Lys298 4.42 Cl CD A:Lys298 4.92 Cl C A:Lys298 4.34 Cl C A:Lys298 4.33 Cl CA A:Lys298 4.14 Cl CA A:Lys298 4.17 Cl CZ A:Arg472 4.41 Cl NH2 A:Arg472 4.54 Cl NH1 A:Arg472 3.37 Cl O A:Hoh870 3.28 Cl O A:Hoh1145 3.58 Cl O A:Hoh1146 3.58 interactive model: Chlorine binding site 2 out of 6 in 3i2j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Chlorine in the PDB 3i2j. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ala302, A: Asp343, A: Glu344, A: Trp345, A: Hoh748, A: Hoh906, A: Hoh1218, conact list: Atom Atom Distance (A) Cl CB A:Ala302 4.07 Cl O A:Asp343 4.69 Cl N A:Glu344 4.95 Cl CB A:Glu344 4.20 Cl C A:Glu344 3.95 Cl CG A:Glu344 4.52 Cl CA A:Glu344 3.74 Cl N A:Trp345 3.17 Cl CB A:Trp345 3.97 Cl CD1 A:Trp345 3.76 Cl C A:Trp345 4.85 Cl CG A:Trp345 4.26 Cl CA A:Trp345 4.13 Cl O A:Trp345 4.50 Cl NE1 A:Trp345 4.95 Cl O A:Hoh748 2.88 Cl O A:Hoh906 4.31 Cl O A:Hoh1218 3.00 interactive model: Chlorine binding site 3 out of 6 in 3i2j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Chlorine in the PDB 3i2j. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Arg556, conact list: Atom Atom Distance (A) Cl CZ A:Arg556 3.89 Cl CZ A:Arg556 4.28 Cl NE A:Arg556 4.94 Cl NH2 A:Arg556 3.53 Cl NH2 A:Arg556 4.29 Cl NH1 A:Arg556 3.32 Cl NH1 A:Arg556 4.19 interactive model: Chlorine binding site 4 out of 6 in 3i2j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Chlorine in the PDB 3i2j. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Arg178, A: Arg182, A: Hoh1212, conact list: Atom Atom Distance (A) Cl NH1 A:Arg178 4.63 Cl CZ A:Arg182 4.23 Cl NH2 A:Arg182 3.76 Cl NH1 A:Arg182 3.72 Cl O A:Hoh1212 3.81 interactive model: Chlorine binding site 5 out of 6 in 3i2j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Chlorine in the PDB 3i2j. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ile500, A: His563, A: Hoh1090, A: Hoh1204, conact list: Atom Atom Distance (A) Cl CB A:Ile500 4.30 Cl CD1 A:Ile500 3.90 Cl CG2 A:Ile500 4.70 Cl CG1 A:Ile500 4.63 Cl NE2 A:His563 3.31 Cl CD2 A:His563 4.19 Cl CE1 A:His563 4.27 Cl O A:Hoh1090 4.27 Cl O A:Hoh1204 3.48 interactive model: Chlorine binding site 6 out of 6 in 3i2j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Chlorine in the PDB 3i2j. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Arg28, A: Hoh722, A: Hoh836, A: Hoh839, conact list: Atom Atom Distance (A) Cl CZ A:Arg28 4.13 Cl NH2 A:Arg28 3.84 Cl NH1 A:Arg28 3.50 Cl O A:Hoh722 4.47 Cl O A:Hoh836 4.83 Cl O A:Hoh839 3.93 interactive model: