Chlorine in the structure of Cocaine Esterase, Wild Type, Bound to A Dtt Adduct (pdb 3i2k)

The binding sites of Chlorine atom in the structure of Cocaine Esterase, Wild Type, Bound to A Dtt Adduct (pdb code 3i2k). This binding sites where shown with 5.0 Angstroms radius around Chlorine atom. The 3i2k 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) 20.0-1.5 Space group P6522 a (A) 105.513 b (A) 105.513 c (A) 222.377 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 14.6 Rfree (%) 15.2 Chlorine Binding Sites: Chlorine binding site 1 out of 6 in 3i2k Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Chlorine in the PDB 3i2k. 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: Hoh1047, A: Hoh1292, A: Hoh1367, A: Hoh1368, A: Hoh1459, conact list: Atom Atom Distance (A) Cl O A:Asp296 4.42 Cl C A:Asp296 4.90 Cl N A:Arg297 4.65 Cl CB A:Arg297 4.66 Cl CD A:Arg297 3.76 Cl CZ A:Arg297 4.58 Cl C A:Arg297 4.02 Cl CG A:Arg297 4.51 Cl NE A:Arg297 4.54 Cl NH1 A:Arg297 3.85 Cl CA A:Arg297 3.76 Cl O A:Lys298 3.59 Cl O A:Lys298 3.67 Cl N A:Lys298 3.25 Cl N A:Lys298 3.26 Cl CB A:Lys298 4.31 Cl CB A:Lys298 4.42 Cl C A:Lys298 4.32 Cl C A:Lys298 4.35 Cl CA A:Lys298 4.17 Cl CA A:Lys298 4.20 Cl CZ A:Arg472 4.37 Cl NH2 A:Arg472 4.54 Cl NH1 A:Arg472 3.30 Cl O A:Hoh1047 3.26 Cl O A:Hoh1292 4.42 Cl O A:Hoh1367 3.60 Cl O A:Hoh1368 3.32 Cl O A:Hoh1459 3.43 interactive model: Chlorine binding site 2 out of 6 in 3i2k Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Chlorine in the PDB 3i2k. 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: Asp18, A: Val20, A: Arg75, A: Gly82, A: Glu83, A: Hoh623, A: Hoh811, A: Hoh1020, A: Hoh1341, conact list: Atom Atom Distance (A) Cl OD2 A:Asp18 4.89 Cl CG2 A:Val20 4.42 Cl CG1 A:Val20 4.89 Cl CD A:Arg75 3.64 Cl CZ A:Arg75 4.18 Cl CG A:Arg75 4.11 Cl NE A:Arg75 4.35 Cl NH1 A:Arg75 3.15 Cl O A:Gly82 4.97 Cl N A:Gly82 4.85 Cl C A:Gly82 3.77 Cl CA A:Gly82 3.49 Cl O A:Glu83 3.98 Cl N A:Glu83 3.06 Cl CB A:Glu83 3.96 Cl C A:Glu83 4.48 Cl CG A:Glu83 4.02 Cl CA A:Glu83 4.00 Cl O A:Hoh623 4.64 Cl O A:Hoh811 4.98 Cl O A:Hoh1020 2.89 Cl O A:Hoh1341 4.49 interactive model: Chlorine binding site 3 out of 6 in 3i2k Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Chlorine in the PDB 3i2k. 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: Hoh1010, A: Hoh1090, A: Hoh1461, conact list: Atom Atom Distance (A) Cl CB A:Ala302 3.97 Cl O A:Asp343 4.72 Cl N A:Glu344 4.93 Cl CB A:Glu344 4.15 Cl C A:Glu344 3.93 Cl CG A:Glu344 4.67 Cl CA A:Glu344 3.70 Cl N A:Trp345 3.15 Cl CB A:Trp345 3.89 Cl CD1 A:Trp345 3.64 Cl C A:Trp345 4.79 Cl CG A:Trp345 4.15 Cl CA A:Trp345 4.07 Cl O A:Trp345 4.48 Cl NE1 A:Trp345 4.82 Cl O A:Hoh748 2.72 Cl O A:Hoh1010 3.08 Cl O A:Hoh1090 4.82 Cl O A:Hoh1461 2.92 interactive model: Chlorine binding site 4 out of 6 in 3i2k Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Chlorine in the PDB 3i2k. 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 4.09 Cl CZ A:Arg556 4.64 Cl NH2 A:Arg556 3.67 Cl NH2 A:Arg556 4.68 Cl NH1 A:Arg556 3.56 Cl NH1 A:Arg556 4.50 interactive model: Chlorine binding site 5 out of 6 in 3i2k Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Chlorine in the PDB 3i2k. 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: Hoh733, A: Hoh1449, conact list: Atom Atom Distance (A) Cl NH1 A:Arg178 4.78 Cl CZ A:Arg182 4.19 Cl NH2 A:Arg182 3.71 Cl NH1 A:Arg182 3.70 Cl O A:Hoh733 4.46 Cl O A:Hoh1449 3.94 interactive model: Chlorine binding site 6 out of 6 in 3i2k Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Chlorine in the PDB 3i2k. 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: Hoh690, A: Hoh702, A: Hoh799, A: Hoh1290, A: Hoh1439, conact list: Atom Atom Distance (A) Cl CB A:Ile500 4.18 Cl CD1 A:Ile500 4.07 Cl CG2 A:Ile500 4.67 Cl CG1 A:Ile500 4.58 Cl NE2 A:His563 3.48 Cl CD2 A:His563 4.38 Cl CE1 A:His563 4.42 Cl O A:Hoh690 4.52 Cl O A:Hoh702 3.60 Cl O A:Hoh799 4.66 Cl O A:Hoh1290 3.95 Cl O A:Hoh1439 3.04 interactive model: