Bromine in the structure of Structure of Aminoadipate-Semialdehyde Dehydrogenase- Phosphopantetheinyl Transferase (pdb 2byd)

The binding sites of Bromine atom in the structure of Structure of Aminoadipate-Semialdehyde Dehydrogenase- Phosphopantetheinyl Transferase (pdb code 2byd). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2byd structure was solved by G.BUNKOCZI, X.WU, E.DUBININA, C.JOHANSSON, C.SMEE, A.TURNBULL, U.OPPERMANN, F.VON DELFT, C.ARROWSMITH, A.EDWARDS, M.SUNDSTROM, J.WEIGELT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 49.9-2.0 Space group P212121 a (A) 63.780 b (A) 69.948 c (A) 71.239 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.3 Rfree (%) 24.2 Bromine Binding Sites: Bromine binding site 1 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2byd. 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: Ile50, A: Gln51, A: Glu54, A: Arg74, A: Arg78, A: Leu94, conact list: Atom Atom Distance (A) Br CB A:Ile50 3.75 Br CG2 A:Ile50 4.37 Br C A:Ile50 4.20 Br CG1 A:Ile50 4.90 Br CA A:Ile50 3.99 Br NE2 A:Gln51 4.61 Br N A:Gln51 3.40 Br OE1 A:Gln51 4.35 Br CB A:Gln51 3.95 Br CD A:Gln51 4.07 Br CG A:Gln51 3.77 Br CA A:Gln51 4.29 Br CB A:Glu54 4.05 Br CG A:Glu54 3.78 Br O A:Arg74 5.00 Br CB A:Arg74 4.38 Br CD A:Arg74 4.63 Br CZ A:Arg74 3.84 Br CG A:Arg74 4.64 Br NE A:Arg74 3.44 Br NH2 A:Arg74 3.31 Br CD A:Arg78 3.82 Br CZ A:Arg78 4.29 Br CG A:Arg78 4.32 Br NE A:Arg78 4.43 Br NH1 A:Arg78 3.44 Br CD1 A:Leu94 4.10 interactive model: Bromine binding site 2 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2byd. 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: Phe63, A: Ala64, A: Arg65, A: Cys306, A: Phe307, A: Thr308, A: Glu309, A: Hoh2048, conact list: Atom Atom Distance (A) Br CB A:Phe63 4.48 Br CD1 A:Phe63 4.49 Br C A:Phe63 4.80 Br CG A:Phe63 4.98 Br N A:Ala64 4.04 Br C A:Ala64 4.30 Br CB A:Ala64 4.08 Br CA A:Ala64 4.36 Br N A:Arg65 3.42 Br CB A:Arg65 3.55 Br CD A:Arg65 4.22 Br CG A:Arg65 3.75 Br NE A:Arg65 4.92 Br CA A:Arg65 4.03 Br O A:Cys306 4.09 Br C A:Cys306 4.78 Br N A:Phe307 4.70 Br CB A:Phe307 4.46 Br CD1 A:Phe307 4.46 Br C A:Phe307 4.04 Br CG A:Phe307 4.92 Br CA A:Phe307 3.71 Br N A:Thr308 3.38 Br CB A:Thr308 4.25 Br CG2 A:Thr308 3.87 Br OG1 A:Thr308 3.79 Br CA A:Thr308 4.41 Br OE1 A:Glu309 4.88 Br O A:Hoh2048 3.23 interactive model: Bromine binding site 3 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2byd. 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: Val27, A: Trp29, A: Lys84, A: Hoh2005, A: Hoh2006, conact list: Atom Atom Distance (A) Br CG2 A:Val27 4.70 Br CG1 A:Val27 4.77 Br CD1 A:Trp29 4.56 Br CZ2 A:Trp29 4.20 Br CE2 A:Trp29 4.18 Br NE1 A:Trp29 3.47 Br CE A:Lys84 3.81 Br NZ A:Lys84 3.35 Br O A:Hoh2005 3.56 Br O A:Hoh2006 3.56 interactive model: Bromine binding site 4 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2byd. 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: Gln276, A: Arg277, A: Gln278, A: Hoh2162, conact list: Atom Atom Distance (A) Br O A:Gln276 4.18 Br N A:Gln276 3.19 Br CB A:Gln276 4.86 Br C A:Gln276 3.83 Br CA A:Gln276 4.05 Br N A:Arg277 3.91 Br C A:Arg277 4.63 Br CA A:Arg277 4.79 Br O A:Gln278 4.49 Br N A:Gln278 3.62 Br CB A:Gln278 3.86 Br C A:Gln278 4.87 Br CG A:Gln278 4.59 Br CA A:Gln278 4.26 Br O A:Hoh2162 4.50 interactive model: Bromine binding site 5 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 2byd. 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: Arg48, A: Pro293, A: Met294, A: Thr295, A: Pro296, conact list: Atom Atom Distance (A) Br CZ A:Arg48 4.44 Br NE A:Arg48 4.52 Br NH2 A:Arg48 3.46 Br O A:Pro293 4.66 Br CB A:Pro293 4.52 Br C A:Pro293 4.70 Br CG A:Pro293 4.97 Br O A:Met294 4.37 Br N A:Met294 4.77 Br C A:Met294 4.22 Br CA A:Met294 4.83 Br O A:Thr295 3.56 Br N A:Thr295 4.10 Br C A:Thr295 3.53 Br CA A:Thr295 4.14 Br N A:Pro296 3.63 Br CB A:Pro296 4.78 Br CD A:Pro296 4.16 Br CG A:Pro296 4.43 Br CA A:Pro296 3.99 interactive model: Bromine binding site 6 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 2byd. 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: Ile119, A: Ser120, A: His121, A: Asp139, A: Lys195, A: Hoh2081, A: Hoh2090, conact list: Atom Atom Distance (A) Br O A:Ile119 4.60 Br N A:Ser120 4.84 Br CB A:Ser120 3.69 Br OG A:Ser120 2.93 Br C A:Ser120 4.11 Br CA A:Ser120 3.60 Br O A:His121 3.82 Br NE2 A:His121 4.55 Br N A:His121 3.56 Br CD2 A:His121 4.16 Br C A:His121 4.66 Br CG A:His121 4.83 Br CA A:His121 4.69 Br OD1 A:Asp139 3.99 Br CE A:Lys195 4.27 Br NZ A:Lys195 4.14 Br O A:Hoh2081 3.17 Br O A:Hoh2090 4.16 interactive model: Bromine binding site 7 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 2byd. 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: Lys101, A: Asn118, A: Ile119, A: Lys195, A: Br1327, A: Hoh2025, conact list: Atom Atom Distance (A) Br CB A:Lys101 4.77 Br CD A:Lys101 4.13 Br CG A:Lys101 4.25 Br ND2 A:Asn118 3.18 Br OD1 A:Asn118 4.17 Br CG A:Asn118 4.12 Br O A:Ile119 4.79 Br O A:Lys195 4.48 Br CB A:Lys195 3.90 Br CE A:Lys195 3.49 Br CD A:Lys195 4.37 Br C A:Lys195 4.90 Br CG A:Lys195 3.97 Br CA A:Lys195 4.46 Br NZ A:Lys195 4.14 Br BR A:Br1327 4.63 Br O A:Hoh2025 4.95 interactive model: Bromine binding site 8 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 2byd. 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: Phe31, A: Trp36, A: Asn283, A: Phe284, A: Hoh2011, A: Hoh2012, A: Hoh2013, A: Hoh2165, conact list: Atom Atom Distance (A) Br CZ A:Phe31 4.26 Br CE1 A:Phe31 3.95 Br CB A:Trp36 4.67 Br CD1 A:Trp36 3.78 Br CG A:Trp36 4.44 Br CA A:Trp36 4.85 Br NE1 A:Trp36 4.51 Br CB A:Asn283 3.60 Br C A:Asn283 3.97 Br CG A:Asn283 4.81 Br CA A:Asn283 3.77 Br N A:Phe284 3.24 Br CB A:Phe284 3.92 Br CA A:Phe284 4.17 Br O A:Hoh2011 3.18 Br O A:Hoh2012 4.14 Br O A:Hoh2013 4.05 Br O A:Hoh2165 4.53 interactive model: Bromine binding site 9 out of 9 in 2byd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Bromine in the PDB 2byd. 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: Lys101, A: Pro102, A: Phe117, A: Asn118, A: Ile119, A: Br1325, A: Hoh2025, conact list: Atom Atom Distance (A) Br CD A:Lys101 4.81 Br CG A:Lys101 4.12 Br O A:Pro102 3.94 Br N A:Pro102 4.24 Br CB A:Pro102 4.10 Br CD A:Pro102 3.42 Br C A:Pro102 4.71 Br CG A:Pro102 3.80 Br CA A:Pro102 4.62 Br O A:Phe117 4.08 Br CD1 A:Phe117 4.02 Br CZ A:Phe117 4.95 Br C A:Phe117 4.59 Br CE1 A:Phe117 3.84 Br N A:Asn118 4.46 Br CB A:Asn118 4.51 Br ND2 A:Asn118 3.20 Br C A:Asn118 3.94 Br CG A:Asn118 4.25 Br CA A:Asn118 3.61 Br O A:Ile119 4.76 Br N A:Ile119 3.49 Br CB A:Ile119 4.52 Br CD1 A:Ile119 4.62 Br CG2 A:Ile119 4.66 Br CG1 A:Ile119 3.77 Br CA A:Ile119 4.51 Br BR A:Br1325 4.63 Br O A:Hoh2025 3.95 interactive model: