Iodine in the structure of Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 7.5) (pdb 2cj6)

The binding sites of Iodine atom in the structure of Crystal Structure of A Cell Wall Invertase Inhibitor From Tobacco (pH 7.5) (pdb code 2cj6). This binding sites where shown with 5.0 Angstroms radius around Iodine atom. The 2cj6 structure was solved by M.HOTHORN, K.SCHEFFZEK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 46.9-2.0 Space group P65 a (A) 93.830 b (A) 93.830 c (A) 36.630 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 21.7 Rfree (%) 27.4 Iodine Binding Sites: Iodine binding site 1 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asn75, A: Cys76, A: Ser79, A: Asp113, A: Glu116, A: Cys117, A: Tyr120, conact list: Atom Atom Distance (A) I O A:Asn75 3.54 I CB A:Asn75 3.88 I C A:Asn75 3.74 I CA A:Asn75 4.44 I N A:Cys76 3.95 I SG A:Cys76 4.68 I CA A:Cys76 4.24 I CB A:Ser79 3.99 I OG A:Ser79 3.10 I O A:Asp113 4.59 I O A:Glu116 4.09 I OE1 A:Glu116 4.95 I CB A:Glu116 4.23 I OE2 A:Glu116 3.71 I CD A:Glu116 4.02 I C A:Glu116 3.97 I CG A:Glu116 3.84 I CA A:Glu116 4.77 I N A:Cys117 3.79 I CB A:Cys117 4.37 I CA A:Cys117 3.86 I CE2 A:Tyr120 2.27 I CD1 A:Tyr120 4.95 I CD2 A:Tyr120 3.25 I CZ A:Tyr120 3.05 I CE1 A:Tyr120 4.36 I CG A:Tyr120 4.50 I OH A:Tyr120 3.04 interactive model: Iodine binding site 2 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Lys47, A: Leu84, A: Leu88, A: Pro89, A: Ile92, A: Hoh2033, A: Hoh2038, A: Hoh2060, conact list: Atom Atom Distance (A) I CE A:Lys47 2.97 I CD A:Lys47 4.40 I NZ A:Lys47 2.59 I O A:Leu84 4.98 I O A:Leu88 4.83 I CB A:Leu88 4.75 I C A:Leu88 4.50 I N A:Pro89 3.94 I CB A:Pro89 4.38 I CD A:Pro89 3.83 I CG A:Pro89 4.42 I CA A:Pro89 4.01 I CD1 A:Ile92 3.59 I CG1 A:Ile92 4.93 I O A:Hoh2033 4.02 I O A:Hoh2038 4.74 I O A:Hoh2060 3.32 interactive model: Iodine binding site 3 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Thr36, A: Ala94, A: Leu95, A: Gly98, A: Asp99, A: Pro100, A: Leu149, A: Hoh2070, A: Hoh2073, conact list: Atom Atom Distance (A) I CB A:Thr36 4.31 I CG2 A:Thr36 3.90 I OG1 A:Thr36 3.48 I O A:Ala94 4.48 I O A:Leu95 3.31 I N A:Leu95 4.99 I CB A:Leu95 4.67 I CD2 A:Leu95 4.20 I C A:Leu95 4.04 I CG A:Leu95 4.95 I CA A:Leu95 3.93 I N A:Gly98 4.37 I C A:Gly98 4.30 I CA A:Gly98 3.75 I N A:Asp99 4.43 I N A:Pro100 4.65 I CB A:Pro100 4.52 I CD A:Pro100 4.36 I CG A:Pro100 4.82 I CA A:Pro100 4.89 I CD1 A:Leu149 3.87 I O A:Hoh2070 4.39 I O A:Hoh2073 4.94 interactive model: Iodine binding site 4 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Pro127, A: Phe128, A: Ser129, A: Ala130, A: Leu131, conact list: Atom Atom Distance (A) I O A:Pro127 4.48 I O A:Phe128 3.87 I N A:Phe128 4.74 I CB A:Phe128 3.98 I C A:Phe128 3.71 I CA A:Phe128 3.53 I N A:Ser129 4.30 I C A:Ser129 4.80 I N A:Ala130 3.85 I C A:Ala130 4.43 I CB A:Ala130 3.63 I CA A:Ala130 4.14 I N A:Leu131 3.80 I CB A:Leu131 4.52 I CD1 A:Leu131 4.35 I CD2 A:Leu131 4.89 I CG A:Leu131 3.89 I CA A:Leu131 4.77 interactive model: Iodine binding site 5 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ala54, A: Val55, A: Ile57, A: Ser58, A: Ala77, A: Hoh2042, A: Hoh2045, A: Hoh2059, conact list: Atom Atom Distance (A) I O A:Ala54 2.58 I C A:Ala54 3.51 I CB A:Ala54 4.17 I CA A:Ala54 3.82 I N A:Val55 4.71 I CB A:Ile57 4.05 I CD1 A:Ile57 4.95 I CG2 A:Ile57 4.23 I C A:Ile57 4.56 I CA A:Ile57 4.82 I N A:Ser58 3.81 I CB A:Ser58 3.91 I OG A:Ser58 4.90 I CA A:Ser58 4.24 I CB A:Ala77 4.32 I CA A:Ala77 4.54 I O A:Hoh2042 4.39 I O A:Hoh2045 2.76 I O A:Hoh2059 2.88 interactive model: Iodine binding site 6 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 7 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Iod1170, conact list: Atom Atom Distance (A) I I A:Iod1170 4.64 interactive model: Iodine binding site 8 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Iod1171, conact list: Atom Atom Distance (A) I I A:Iod1171 3.65 interactive model: Iodine binding site 9 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 10 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 11 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 12 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 13 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 13 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Iod1170, conact list: Atom Atom Distance (A) I I A:Iod1170 4.82 interactive model: Iodine binding site 14 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 14 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 15 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 15 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Hoh2053, A: Hoh2055, conact list: Atom Atom Distance (A) I O A:Hoh2053 4.25 I O A:Hoh2055 4.04 interactive model: Iodine binding site 16 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 16 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 17 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 17 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 18 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 18 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Arg143, A: Arg147, conact list: Atom Atom Distance (A) I CZ A:Arg143 4.24 I NE A:Arg143 4.57 I NH2 A:Arg143 4.37 I NH1 A:Arg143 4.39 I CD A:Arg147 4.41 I CZ A:Arg147 4.58 I NE A:Arg147 4.19 I NH2 A:Arg147 4.96 interactive model: Iodine binding site 19 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 19 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 20 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 20 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Iod1157, A: Iod1163, A: Iod1174, conact list: Atom Atom Distance (A) I I A:Iod1157 4.64 I I A:Iod1163 4.82 I I A:Iod1174 2.72 interactive model: Iodine binding site 21 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 21 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Iod1158, conact list: Atom Atom Distance (A) I I A:Iod1158 3.65 interactive model: Iodine binding site 22 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 22 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 23 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 23 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: conact list: Atom Atom Distance (A) interactive model: Iodine binding site 24 out of 24 in 2cj6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 24 of Iodine in the PDB 2cj6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iodine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Iod1170, conact list: Atom Atom Distance (A) I I A:Iod1170 2.72 interactive model: