Bromine in the structure of Glycogen Phosphorylase Complexed With 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone (pdb 3mta)

The binding sites of Bromine atom in the structure of Glycogen Phosphorylase Complexed With 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone (pdb code 3mta). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3mta structure was solved by K.-M.ALEXACOU, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-2.2 Space group P43212 a (A) 128.916 b (A) 128.916 c (A) 116.782 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.6 Rfree (%) 23.3 Bromine Binding Sites: Bromine binding site 1 out of 3 in 3mta Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3mta. 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: Arg60, A: Trp67, A: Pro188, A: Trp189, A: Glu190, A: Lys191, A: Asp227, A: Thr228, A: Pro229, A: 22o920, conact list: Atom Atom Distance (A) Br NE A:Arg60 4.89 Br CZ3 A:Trp67 4.17 Br CH2 A:Trp67 4.57 Br O A:Pro188 3.74 Br C A:Pro188 4.57 Br N A:Trp189 4.60 Br CB A:Trp189 4.74 Br C A:Trp189 3.17 Br CA A:Trp189 3.67 Br O A:Trp189 3.20 Br O A:Glu190 4.22 Br N A:Glu190 3.49 Br C A:Glu190 3.92 Br CA A:Glu190 3.88 Br N A:Lys191 4.28 Br CB A:Lys191 4.99 Br O A:Asp227 4.41 Br CA A:Thr228 4.95 Br N A:Pro229 4.67 Br CB A:Pro229 4.91 Br CD A:Pro229 3.28 Br CG A:Pro229 3.72 Br C9 A:22o920 4.14 Br C9 A:22o920 3.46 Br C12 A:22o920 2.85 Br C12 A:22o920 1.45 Br C11 A:22o920 4.15 Br C11 A:22o920 1.11 Br BR1 A:22o920 0.00 Br BR1 A:22o920 4.25 Br C14 A:22o920 2.84 Br C14 A:22o920 3.58 Br C8 A:22o920 4.78 Br C13 A:22o920 1.89 Br C13 A:22o920 2.81 Br C10 A:22o920 4.67 Br C10 A:22o920 2.48 interactive model: Bromine binding site 2 out of 3 in 3mta Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3mta. 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: Arg60, A: Leu63, A: Val64, A: Trp67, A: Pro229, A: 22o920, conact list: Atom Atom Distance (A) Br O A:Arg60 3.29 Br CB A:Arg60 4.42 Br CD A:Arg60 4.45 Br C A:Arg60 4.26 Br CA A:Arg60 4.76 Br O A:Leu63 4.90 Br N A:Leu63 4.96 Br CB A:Leu63 3.64 Br CD1 A:Leu63 4.24 Br C A:Leu63 4.28 Br CG A:Leu63 4.60 Br CA A:Leu63 4.50 Br N A:Val64 3.95 Br CB A:Val64 4.40 Br CG1 A:Val64 3.47 Br CA A:Val64 4.15 Br CD2 A:Trp67 4.93 Br CE3 A:Trp67 3.79 Br CZ3 A:Trp67 4.08 Br CG A:Pro229 4.75 Br C9 A:22o920 3.94 Br C9 A:22o920 4.12 Br C12 A:22o920 1.69 Br C12 A:22o920 2.87 Br C11 A:22o920 1.68 Br C11 A:22o920 4.17 Br BR1 A:22o920 4.25 Br BR1 A:22o920 0.00 Br C14 A:22o920 3.94 Br C14 A:22o920 2.81 Br C13 A:22o920 3.03 Br C13 A:22o920 1.89 Br C10 A:22o920 3.02 Br C10 A:22o920 4.65 interactive model: Bromine binding site 3 out of 3 in 3mta Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3mta. 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: Phe285, A: Phe286, A: His341, A: Ala383, A: Glu385, A: 22o998, conact list: Atom Atom Distance (A) Br O A:Phe285 2.58 Br N A:Phe285 4.29 Br C A:Phe285 3.35 Br CA A:Phe285 4.45 Br N A:Phe286 3.81 Br CB A:Phe286 3.81 Br CD2 A:Phe286 4.21 Br C A:Phe286 4.93 Br CG A:Phe286 4.53 Br CA A:Phe286 3.61 Br NE2 A:His341 4.54 Br O A:Ala383 3.52 Br C A:Ala383 4.36 Br CA A:Ala383 4.60 Br CG A:Glu385 4.73 Br C9 A:22o998 4.08 Br C12 A:22o998 2.88 Br C11 A:22o998 4.17 Br BR1 A:22o998 0.00 Br C14 A:22o998 2.79 Br C13 A:22o998 1.88 Br C10 A:22o998 4.65 interactive model: