Bromine in the structure of Human Beta-Defensin-1 (pdb 1ijv)

The binding sites of Bromine atom in the structure of Human Beta-Defensin-1 (pdb code 1ijv). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1ijv structure was solved by D.M.HOOVER, J.LUBKOWSKI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.2 Space group P212121 a (A) 27.121 b (A) 47.243 c (A) 53.853 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.1 Rfree (%) 19.3 Bromine Binding Sites: Bromine binding site 1 out of 6 in 1ijv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1ijv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His2, A: Val6, A: Gly10, A: Gln11, A: Cys12, A: Tyr28, A: Hoh210, A: Hoh235, A: Hoh236, A: Hoh260, A: Hoh286, A: Hoh288, A: Hoh308, conact list: Atom Atom Distance (A) Br NE2 A:His2 4.36 Br CD2 A:His2 4.37 Br CG2 A:Val6 3.77 Br O A:Gly10 4.93 Br CB A:Gln11 4.67 Br C A:Gln11 4.15 Br CG A:Gln11 4.17 Br CA A:Gln11 4.06 Br O A:Cys12 4.23 Br N A:Cys12 3.29 Br CB A:Cys12 3.92 Br SG A:Cys12 4.23 Br C A:Cys12 4.69 Br CA A:Cys12 4.14 Br OH A:Tyr28 4.33 Br O A:Hoh210 3.80 Br O A:Hoh235 3.03 Br O A:Hoh236 3.13 Br O A:Hoh260 3.83 Br O A:Hoh286 4.57 Br O A:Hoh288 3.90 Br O A:Hoh308 4.76 interactive model: Bromine binding site 2 out of 6 in 1ijv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1ijv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ala16, A: Cys17, A: Lys33, A: Hoh231, A: Hoh311, A: Hoh330, A: Hoh346, A: Hoh359, conact list: Atom Atom Distance (A) Br C A:Ala16 4.20 Br CB A:Ala16 4.24 Br CA A:Ala16 4.02 Br O A:Cys17 4.82 Br N A:Cys17 3.36 Br CB A:Cys17 3.76 Br SG A:Cys17 4.05 Br CA A:Cys17 4.24 Br CE A:Lys33 3.81 Br CD A:Lys33 3.84 Br O A:Hoh231 3.36 Br O A:Hoh311 4.18 Br O A:Hoh330 1.97 Br O A:Hoh346 2.50 Br O A:Hoh359 4.55 interactive model: Bromine binding site 3 out of 6 in 1ijv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1ijv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp1, A: Asn4, A: Cys5, A: Gln24, A: Gly25, A: Thr26, A: Cys34, B: Thr26, A: Hoh217, A: Hoh267, A: Hoh276, A: Hoh287, A: Hoh364, conact list: Atom Atom Distance (A) Br O A:Asp1 3.72 Br N A:Asp1 3.42 Br C A:Asp1 4.53 Br CA A:Asp1 4.56 Br O A:Asn4 4.84 Br O A:Asn4 4.71 Br CB A:Asn4 4.14 Br CB A:Asn4 3.93 Br C A:Asn4 4.26 Br C A:Asn4 4.16 Br OD1 A:Asn4 3.36 Br CG A:Asn4 4.06 Br CA A:Asn4 4.76 Br CA A:Asn4 4.65 Br N A:Cys5 3.70 Br CB A:Cys5 4.00 Br CA A:Cys5 3.89 Br O A:Gln24 4.44 Br N A:Gly25 4.74 Br C A:Gly25 4.23 Br CA A:Gly25 3.68 Br O A:Thr26 3.85 Br N A:Thr26 3.87 Br C A:Thr26 4.77 Br CA A:Thr26 4.96 Br CB A:Cys34 4.14 Br SG A:Cys34 4.35 Br CG2 B:Thr26 4.48 Br O A:Hoh217 4.51 Br O A:Hoh267 3.26 Br O A:Hoh276 3.32 Br O A:Hoh287 4.58 Br O A:Hoh364 4.80 interactive model: Bromine binding site 4 out of 6 in 1ijv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1ijv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asp1, B: Asn4, B: Cys5, B: Gln24, B: Gly25, B: Thr26, B: Cys34, B: Hoh224, B: Hoh269, B: Hoh341, conact list: Atom Atom Distance (A) Br O B:Asp1 3.74 Br N B:Asp1 3.47 Br C B:Asp1 4.57 Br CA B:Asp1 4.64 Br O B:Asn4 4.82 Br O B:Asn4 4.78 Br CB B:Asn4 4.32 Br CB B:Asn4 4.08 Br C B:Asn4 4.27 Br C B:Asn4 4.27 Br OD1 B:Asn4 3.33 Br CG B:Asn4 4.11 Br CA B:Asn4 4.85 Br CA B:Asn4 4.80 Br N B:Cys5 3.76 Br CB B:Cys5 3.92 Br SG B:Cys5 4.89 Br CA B:Cys5 3.87 Br O B:Gln24 3.66 Br O B:Gln24 4.64 Br NE2 B:Gln24 1.83 Br OE1 B:Gln24 3.45 Br CD B:Gln24 3.04 Br C B:Gln24 4.44 Br C B:Gln24 4.77 Br CG B:Gln24 4.38 Br N B:Gly25 4.57 Br C B:Gly25 4.41 Br CA B:Gly25 4.04 Br O B:Thr26 3.98 Br N B:Thr26 4.14 Br C B:Thr26 4.88 Br CB B:Cys34 3.89 Br SG B:Cys34 3.99 Br O B:Hoh224 4.10 Br O B:Hoh269 4.34 Br O B:Hoh341 3.06 interactive model: Bromine binding site 5 out of 6 in 1ijv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 1ijv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Ala16, B: Cys17, B: Lys33, A: Hoh284, B: Hoh249, B: Hoh256, B: Hoh290, B: Hoh303, B: Hoh333, B: Hoh334, B: Hoh362, conact list: Atom Atom Distance (A) Br N B:Ala16 4.90 Br C B:Ala16 3.90 Br CB B:Ala16 3.59 Br CA B:Ala16 3.58 Br O B:Cys17 4.89 Br N B:Cys17 3.17 Br CB B:Cys17 3.97 Br SG B:Cys17 4.22 Br CA B:Cys17 4.22 Br CE B:Lys33 3.86 Br CD B:Lys33 3.97 Br O A:Hoh284 4.92 Br O B:Hoh249 4.00 Br O B:Hoh256 3.44 Br O B:Hoh290 0.84 Br O B:Hoh303 4.45 Br O B:Hoh333 4.86 Br O B:Hoh334 4.64 Br O B:Hoh362 4.45 interactive model: Bromine binding site 6 out of 6 in 1ijv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 1ijv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Cys12, B: Tyr28, B: Hoh211, B: Hoh219, B: Hoh242, B: Hoh255, B: Hoh258, B: Hoh261, B: Hoh289, B: Hoh350, conact list: Atom Atom Distance (A) Br O B:Cys12 3.84 Br N B:Cys12 4.10 Br CB B:Cys12 4.27 Br C B:Cys12 4.70 Br CA B:Cys12 4.62 Br OH B:Tyr28 3.98 Br O B:Hoh211 2.88 Br O B:Hoh219 2.95 Br O B:Hoh242 2.03 Br O B:Hoh255 4.79 Br O B:Hoh258 2.27 Br O B:Hoh261 4.27 Br O B:Hoh289 1.61 Br O B:Hoh350 1.93 interactive model: