Bromine in the structure of Crystal Structure Of ZU5-Ank, the Spectrin Binding Region of Human Erythroid Ankyrin (pdb 3f59)

The binding sites of Bromine atom in the structure of Crystal Structure Of ZU5-Ank, the Spectrin Binding Region of Human Erythroid Ankyrin (pdb code 3f59). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3f59 structure was solved by J.J.IPSARO, L.HUANG, A.MONDRAGON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 36.9-2.0 Space group P1211 a (A) 38.040 b (A) 204.110 c (A) 43.070 alpha (°) 90.00 beta (°) 113.14 gamma (°) 90.00 Rfactor (%) 21.6 Rfree (%) 26.4 Bromine Binding Sites: Bromine binding site 1 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3f59. 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: Arg927, A: Gly928, A: His931, A: Asn932, A: Gly933, A: Leu934, A: Hoh41, A: Hoh59, A: Hoh1070, conact list: Atom Atom Distance (A) Br CB A:Arg927 3.69 Br CD A:Arg927 3.82 Br CZ A:Arg927 4.90 Br CG A:Arg927 3.88 Br NE A:Arg927 4.82 Br NH1 A:Arg927 4.03 Br CA A:Arg927 4.70 Br O A:Gly928 4.84 Br O A:His931 4.46 Br N A:His931 4.80 Br CB A:His931 4.73 Br ND1 A:His931 3.74 Br C A:His931 3.83 Br CE1 A:His931 4.27 Br CG A:His931 4.41 Br CA A:His931 3.82 Br N A:Asn932 3.81 Br C A:Asn932 4.51 Br CA A:Asn932 4.59 Br N A:Gly933 3.50 Br C A:Gly933 4.44 Br CA A:Gly933 4.08 Br O A:Leu934 4.09 Br N A:Leu934 4.55 Br C A:Leu934 4.95 Br O A:Hoh41 3.25 Br O A:Hoh59 4.76 Br O A:Hoh1070 3.42 interactive model: Bromine binding site 2 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3f59. 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: Pro988, A: Ser1022, A: Arg1023, A: Tyr1024, A: Ile1055, A: Thr1056, A: Thr1057, A: Hoh6, conact list: Atom Atom Distance (A) Br CB A:Pro988 4.15 Br CG A:Pro988 4.10 Br CB A:Ser1022 4.16 Br OG A:Ser1022 3.55 Br C A:Ser1022 4.63 Br CA A:Ser1022 4.15 Br N A:Arg1023 4.19 Br N A:Tyr1024 4.50 Br CB A:Tyr1024 4.65 Br CE2 A:Tyr1024 4.29 Br CD2 A:Tyr1024 3.59 Br CG A:Tyr1024 4.58 Br O A:Ile1055 3.62 Br CB A:Ile1055 4.70 Br CG2 A:Ile1055 3.89 Br C A:Ile1055 3.96 Br CA A:Ile1055 4.98 Br O A:Thr1056 4.81 Br N A:Thr1056 4.04 Br C A:Thr1056 4.02 Br CA A:Thr1056 3.81 Br N A:Thr1057 3.89 Br CB A:Thr1057 4.76 Br CG2 A:Thr1057 3.92 Br OG1 A:Thr1057 4.79 Br CA A:Thr1057 4.87 Br O A:Hoh6 4.22 interactive model: Bromine binding site 3 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3f59. 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: Leu914, A: Gly928, A: Ser929, A: Arg930, A: His931, A: Asn932, A: Leu934, A: Hoh1070, conact list: Atom Atom Distance (A) Br CB A:Leu914 4.06 Br CD1 A:Leu914 3.72 Br CD2 A:Leu914 4.48 Br CG A:Leu914 4.30 Br O A:Gly928 3.88 Br N A:Gly928 4.35 Br C A:Gly928 3.37 Br CA A:Gly928 3.32 Br N A:Ser929 3.60 Br OG A:Ser929 4.91 Br C A:Ser929 4.33 Br CA A:Ser929 4.53 Br N A:Arg930 3.27 Br CB A:Arg930 3.55 Br CD A:Arg930 4.47 Br C A:Arg930 4.29 Br CG A:Arg930 4.04 Br CA A:Arg930 3.84 Br N A:His931 4.07 Br OD1 A:Asn932 3.94 Br CG A:Asn932 4.82 Br O A:Leu934 4.82 Br N A:Leu934 4.94 Br CB A:Leu934 3.73 Br CD2 A:Leu934 3.81 Br CG A:Leu934 4.40 Br CA A:Leu934 4.84 Br O A:Hoh1070 3.16 interactive model: Bromine binding site 4 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3f59. 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: conact list: Atom Atom Distance (A) interactive model: Bromine binding site 5 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3f59. 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: Leu986, conact list: Atom Atom Distance (A) Br CD2 A:Leu986 4.10 interactive model: Bromine binding site 6 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 3f59. 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: Thr961, A: Pro964, A: Ser1015, A: Val1016, A: Trp1017, conact list: Atom Atom Distance (A) Br CG2 A:Thr961 4.77 Br CB A:Pro964 4.82 Br CD A:Pro964 3.64 Br CG A:Pro964 3.51 Br O A:Ser1015 3.99 Br C A:Ser1015 4.79 Br N A:Val1016 4.79 Br CB A:Val1016 4.69 Br C A:Val1016 4.05 Br CG1 A:Val1016 4.33 Br CA A:Val1016 3.85 Br N A:Trp1017 3.33 Br CB A:Trp1017 4.06 Br CD1 A:Trp1017 3.81 Br C A:Trp1017 4.84 Br CG A:Trp1017 4.35 Br CA A:Trp1017 4.23 Br O A:Trp1017 4.43 Br NE1 A:Trp1017 5.00 interactive model: Bromine binding site 7 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 3f59. 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: Pro988, B: Ser1022, B: Arg1023, B: Tyr1024, B: Ile1055, B: Thr1056, B: Thr1057, B: Hoh156, conact list: Atom Atom Distance (A) Br CB B:Pro988 4.30 Br CG B:Pro988 4.16 Br CB B:Ser1022 4.02 Br OG B:Ser1022 3.43 Br C B:Ser1022 4.59 Br CA B:Ser1022 4.04 Br N B:Arg1023 4.17 Br N B:Tyr1024 4.55 Br CB B:Tyr1024 4.77 Br CE2 B:Tyr1024 4.46 Br CD2 B:Tyr1024 3.75 Br CG B:Tyr1024 4.73 Br O B:Ile1055 3.61 Br CB B:Ile1055 4.86 Br CG2 B:Ile1055 4.12 Br C B:Ile1055 3.96 Br O B:Thr1056 4.72 Br N B:Thr1056 4.01 Br C B:Thr1056 3.96 Br CA B:Thr1056 3.76 Br N B:Thr1057 3.88 Br CB B:Thr1057 4.70 Br CG2 B:Thr1057 3.73 Br OG1 B:Thr1057 4.84 Br CA B:Thr1057 4.84 Br O B:Hoh156 3.67 interactive model: Bromine binding site 8 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 3f59. 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: Arg930, B: Asn932, B: Leu953, B: Pro994, D: Arg1068, D: Br13, D: Hoh126, D: Hoh144, conact list: Atom Atom Distance (A) Br CD B:Arg930 4.23 Br CZ B:Arg930 4.51 Br NE B:Arg930 4.82 Br NH1 B:Arg930 3.38 Br ND2 B:Asn932 3.31 Br OD1 B:Asn932 4.29 Br CG B:Asn932 4.22 Br CD1 B:Leu953 3.97 Br CG B:Pro994 4.70 Br NH2 D:Arg1068 4.66 Br BR D:Br13 3.26 Br O D:Hoh126 2.98 Br O D:Hoh144 3.23 interactive model: Bromine binding site 9 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Bromine in the PDB 3f59. 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: Leu914, B: Gly928, B: Ser929, B: Arg930, B: His931, B: Asn932, B: Leu934, B: Hoh152, conact list: Atom Atom Distance (A) Br CB B:Leu914 3.94 Br CD1 B:Leu914 3.78 Br CD2 B:Leu914 4.02 Br CG B:Leu914 4.13 Br O B:Gly928 3.87 Br N B:Gly928 4.29 Br C B:Gly928 3.33 Br CA B:Gly928 3.25 Br N B:Ser929 3.53 Br OG B:Ser929 4.81 Br C B:Ser929 4.43 Br CA B:Ser929 4.53 Br N B:Arg930 3.41 Br CB B:Arg930 3.66 Br CD B:Arg930 4.56 Br C B:Arg930 4.63 Br CG B:Arg930 3.73 Br CA B:Arg930 4.04 Br N B:His931 4.55 Br OD1 B:Asn932 3.94 Br CG B:Asn932 4.81 Br O B:Leu934 4.99 Br CB B:Leu934 3.68 Br CD2 B:Leu934 3.80 Br CG B:Leu934 4.37 Br CA B:Leu934 4.87 Br O B:Hoh152 2.97 interactive model: Bromine binding site 10 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Bromine in the PDB 3f59. 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: C: Leu914, C: Gly928, C: Ser929, C: Arg930, C: Gly933, C: Leu934, C: Hoh33, C: Hoh94, C: Hoh124, conact list: Atom Atom Distance (A) Br CB C:Leu914 4.95 Br CD1 C:Leu914 4.72 Br CD2 C:Leu914 4.14 Br CG C:Leu914 4.84 Br O C:Gly928 4.25 Br N C:Gly928 4.41 Br C C:Gly928 3.69 Br CA C:Gly928 3.52 Br N C:Ser929 3.87 Br C C:Ser929 4.71 Br CA C:Ser929 4.86 Br O C:Arg930 4.46 Br N C:Arg930 3.65 Br CB C:Arg930 3.67 Br CD C:Arg930 3.67 Br C C:Arg930 4.79 Br CG C:Arg930 3.74 Br CA C:Arg930 4.20 Br C C:Gly933 4.40 Br CA C:Gly933 4.11 Br O C:Leu934 4.95 Br N C:Leu934 3.62 Br CB C:Leu934 4.13 Br CA C:Leu934 4.49 Br O C:Hoh33 4.69 Br O C:Hoh94 4.93 Br O C:Hoh124 3.02 interactive model: Bromine binding site 11 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Bromine in the PDB 3f59. 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: Asn932, A: Pro994, C: Trp1017, C: Lys1018, C: Glu1019, C: Hoh18, conact list: Atom Atom Distance (A) Br ND2 A:Asn932 3.65 Br CG A:Asn932 4.48 Br CB A:Pro994 4.32 Br CG A:Pro994 4.49 Br O C:Trp1017 5.00 Br CB C:Lys1018 3.72 Br CD C:Lys1018 4.71 Br C C:Lys1018 3.92 Br CG C:Lys1018 4.45 Br CA C:Lys1018 3.70 Br O C:Glu1019 4.75 Br N C:Glu1019 3.16 Br CB C:Glu1019 3.89 Br C C:Glu1019 4.97 Br CA C:Glu1019 4.11 Br O C:Hoh18 3.27 interactive model: Bromine binding site 12 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Bromine in the PDB 3f59. 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: C: Ser916, C: Phe917, C: Met918, C: Arg948, D: Ser916, D: Phe917, D: Met918, D: Br10, conact list: Atom Atom Distance (A) Br O C:Ser916 3.56 Br CB C:Ser916 4.18 Br OG C:Ser916 3.20 Br C C:Ser916 3.48 Br CA C:Ser916 4.35 Br O C:Phe917 4.18 Br N C:Phe917 3.35 Br CB C:Phe917 4.90 Br C C:Phe917 3.71 Br CA C:Phe917 3.46 Br N C:Met918 4.06 Br CG C:Met918 4.39 Br SD C:Met918 4.30 Br CA C:Met918 4.99 Br CB C:Arg948 4.81 Br CD C:Arg948 3.58 Br CZ C:Arg948 3.42 Br CG C:Arg948 3.91 Br NE C:Arg948 3.58 Br NH2 C:Arg948 3.14 Br NH1 C:Arg948 4.21 Br O D:Ser916 4.68 Br C D:Phe917 4.84 Br CA D:Phe917 4.61 Br N D:Met918 4.46 Br CB D:Met918 4.85 Br CG D:Met918 3.96 Br BR D:Br10 2.66 interactive model: Bromine binding site 13 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 13 of Bromine in the PDB 3f59. 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: C: His995, C: Phe996, C: Ala997, C: Ser998, C: Arg1050, conact list: Atom Atom Distance (A) Br NE2 C:His995 4.74 Br ND1 C:His995 4.57 Br CE1 C:His995 3.76 Br O C:Phe996 4.25 Br C C:Phe996 4.98 Br N C:Ala997 4.86 Br C C:Ala997 4.05 Br CB C:Ala997 4.60 Br CA C:Ala997 3.85 Br N C:Ser998 3.40 Br CB C:Ser998 3.92 Br OG C:Ser998 4.74 Br CA C:Ser998 4.28 Br CD C:Arg1050 3.70 Br CG C:Arg1050 4.54 Br NE C:Arg1050 4.81 interactive model: Bromine binding site 14 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 14 of Bromine in the PDB 3f59. 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: D: Leu914, D: Gly928, D: Ser929, D: Arg930, D: Gly933, D: Leu934, D: Hoh37, D: Hoh155, conact list: Atom Atom Distance (A) Br CB D:Leu914 4.85 Br CD1 D:Leu914 4.86 Br CD2 D:Leu914 4.32 Br CG D:Leu914 4.93 Br O D:Gly928 4.49 Br N D:Gly928 4.50 Br C D:Gly928 3.86 Br CA D:Gly928 3.58 Br N D:Ser929 4.01 Br C D:Ser929 4.78 Br CA D:Ser929 4.96 Br O D:Arg930 4.56 Br N D:Arg930 3.72 Br CB D:Arg930 3.74 Br CD D:Arg930 3.88 Br C D:Arg930 4.88 Br CG D:Arg930 4.02 Br CA D:Arg930 4.26 Br C D:Gly933 4.50 Br CA D:Gly933 4.21 Br O D:Leu934 4.95 Br N D:Leu934 3.71 Br CB D:Leu934 4.19 Br CA D:Leu934 4.56 Br O D:Hoh37 2.81 Br O D:Hoh155 4.38 interactive model: Bromine binding site 15 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 15 of Bromine in the PDB 3f59. 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: C: Ser916, C: Phe917, C: Met918, C: Arg948, D: Ser916, D: Phe917, D: Met918, D: Arg948, D: Ile949, C: Br9, conact list: Atom Atom Distance (A) Br O C:Ser916 4.59 Br C C:Phe917 4.73 Br CA C:Phe917 4.44 Br N C:Met918 4.37 Br CB C:Met918 4.90 Br CG C:Met918 3.98 Br SD C:Met918 4.84 Br NH2 C:Arg948 4.69 Br O D:Ser916 3.47 Br CB D:Ser916 4.12 Br OG D:Ser916 3.01 Br C D:Ser916 3.40 Br CA D:Ser916 4.25 Br O D:Phe917 4.14 Br N D:Phe917 3.34 Br CB D:Phe917 4.90 Br C D:Phe917 3.66 Br CA D:Phe917 3.44 Br N D:Met918 3.99 Br CG D:Met918 4.37 Br SD D:Met918 4.66 Br CA D:Met918 4.91 Br CB D:Arg948 4.86 Br CD D:Arg948 3.89 Br CZ D:Arg948 3.96 Br CG D:Arg948 3.83 Br NE D:Arg948 3.20 Br NH2 D:Arg948 4.01 Br O D:Ile949 4.97 Br BR C:Br9 2.66 interactive model: Bromine binding site 16 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 16 of Bromine in the PDB 3f59. 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: D: His995, D: Phe996, D: Ala997, D: Ser998, D: Arg1050, conact list: Atom Atom Distance (A) Br NE2 D:His995 4.89 Br ND1 D:His995 4.57 Br CE1 D:His995 3.85 Br O D:Phe996 4.18 Br C D:Phe996 4.89 Br N D:Ala997 4.75 Br C D:Ala997 4.08 Br CB D:Ala997 4.41 Br CA D:Ala997 3.73 Br N D:Ser998 3.42 Br CB D:Ser998 4.13 Br OG D:Ser998 4.13 Br CA D:Ser998 4.40 Br CD D:Arg1050 3.66 Br CG D:Arg1050 4.43 Br NE D:Arg1050 4.83 interactive model: Bromine binding site 17 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 17 of Bromine in the PDB 3f59. 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: Asn932, B: Pro994, D: Lys1018, D: Glu1019, B: Br12, D: Hoh126, D: Hoh144, conact list: Atom Atom Distance (A) Br ND2 B:Asn932 4.00 Br CG B:Asn932 4.85 Br CB B:Pro994 4.29 Br CG B:Pro994 4.50 Br CB D:Lys1018 3.76 Br CE D:Lys1018 4.61 Br CD D:Lys1018 4.10 Br C D:Lys1018 3.97 Br CG D:Lys1018 4.47 Br CA D:Lys1018 3.71 Br NZ D:Lys1018 4.83 Br O D:Glu1019 4.62 Br N D:Glu1019 3.23 Br CB D:Glu1019 3.95 Br C D:Glu1019 4.93 Br CA D:Glu1019 4.17 Br BR B:Br12 3.26 Br O D:Hoh126 4.08 Br O D:Hoh144 3.25 interactive model: Bromine binding site 18 out of 18 in 3f59 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 18 of Bromine in the PDB 3f59. 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: D: Leu914, D: Leu934, D: Leu953, D: Arg974, D: Ile976, D: Ile993, D: Pro994, D: Hoh9, D: Hoh31, D: Hoh37, conact list: Atom Atom Distance (A) Br CD1 D:Leu914 4.02 Br CB D:Leu934 4.68 Br CD1 D:Leu934 4.43 Br CD2 D:Leu953 3.92 Br CG D:Leu953 4.99 Br CB D:Arg974 4.02 Br CG D:Arg974 4.30 Br CG2 D:Ile976 4.04 Br CD1 D:Ile993 4.59 Br CG1 D:Ile993 4.05 Br CD D:Pro994 3.93 Br CG D:Pro994 4.08 Br O D:Hoh9 3.23 Br O D:Hoh31 4.77 Br O D:Hoh37 2.88 interactive model: