Bromine in the structure of Complex of D(Cctagg) With Tetra-[N-Methyl-Pyridyl] Porphyrin (pdb 1em0)

The binding sites of Bromine atom in the structure of Complex of D(Cctagg) With Tetra-[N-Methyl-Pyridyl] Porphyrin (pdb code 1em0). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1em0 structure was solved by S.NEIDLE, M.SANDERSON, M.BENNETT, A.KRAH, F.WIEN, E.GARMAN, R.MCKENNA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 6.0-0.9 Space group P41 a (A) 32.210 b (A) 32.210 c (A) 62.257 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 15.2 Rfree (%) 17.2 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1em0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1em0. 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: Cbr1, A: Dc2, B: Dg11, D: Dg24, A: Hoh506, A: Hoh518, A: Hoh530, D: Hoh512, D: Hoh516, conact list: Atom Atom Distance (A) Br N3 A:Cbr1 4.11 Br H41 A:Cbr1 4.01 Br H42 A:Cbr1 2.73 Br H5' A:Cbr1 4.94 Br C2 A:Cbr1 4.66 Br N1 A:Cbr1 4.10 Br C6 A:Cbr1 2.81 Br C5 A:Cbr1 1.86 Br C4 A:Cbr1 2.89 Br BR A:Cbr1 0.00 Br H2' A:Cbr1 4.87 Br N4 A:Cbr1 3.15 Br H6 A:Cbr1 2.89 Br H42 A:Dc2 3.88 Br H41 A:Dc2 4.34 Br N4 A:Dc2 4.25 Br O6 B:Dg11 4.93 Br N9 D:Dg24 3.58 Br N3 D:Dg24 4.44 Br H2' D:Dg24 3.70 Br C8 D:Dg24 3.65 Br C6 D:Dg24 4.87 Br C5 D:Dg24 4.02 Br C4 D:Dg24 3.83 Br H1' D:Dg24 4.45 Br H8 D:Dg24 3.96 Br C1' D:Dg24 4.26 Br N7 D:Dg24 3.88 Br C2' D:Dg24 4.07 Br H2' D:Dg24 3.83 Br O A:Hoh506 3.77 Br O A:Hoh518 4.02 Br O A:Hoh530 4.07 Br O D:Hoh512 4.31 Br O D:Hoh516 4.85 interactive model: Bromine binding site 2 out of 4 in 1em0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1em0. 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: Cbr7, B: Pni25, conact list: Atom Atom Distance (A) Br N3 B:Cbr7 4.15 Br H41 B:Cbr7 3.97 Br H42 B:Cbr7 2.70 Br C2 B:Cbr7 4.64 Br N1 B:Cbr7 4.10 Br C6 B:Cbr7 2.82 Br C5 B:Cbr7 1.94 Br HO5' B:Cbr7 4.63 Br C4 B:Cbr7 2.86 Br BR B:Cbr7 0.00 Br O5' B:Cbr7 4.45 Br H2' B:Cbr7 4.86 Br N4 B:Cbr7 3.12 Br H6 B:Cbr7 2.89 Br H7B B:Pni25 3.40 Br C0B B:Pni25 4.83 Br C4B B:Pni25 3.44 Br C7B B:Pni25 3.77 Br C5B B:Pni25 3.69 Br C1C B:Pni25 4.26 Br NB B:Pni25 3.90 Br C3B B:Pni25 3.32 Br C5A B:Pni25 5.00 Br H3B B:Pni25 3.51 Br H8B B:Pni25 4.98 Br NC B:Pni25 4.76 Br C8B B:Pni25 4.64 Br C2B B:Pni25 3.67 Br C1B B:Pni25 4.04 Br C6B B:Pni25 3.91 Br H2B B:Pni25 4.06 interactive model: Bromine binding site 3 out of 4 in 1em0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1em0. 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: Dg12, C: Cbr13, C: Dc14, D: Dg23, B: Hoh508, B: Hoh515, C: Hoh509, C: Hoh531, C: Hoh542, conact list: Atom Atom Distance (A) Br N9 B:Dg12 3.58 Br N3 B:Dg12 4.44 Br H2' B:Dg12 3.74 Br C8 B:Dg12 3.64 Br C6 B:Dg12 4.87 Br C5 B:Dg12 3.99 Br C4 B:Dg12 3.82 Br H1' B:Dg12 4.46 Br H8 B:Dg12 3.93 Br C1' B:Dg12 4.27 Br N7 B:Dg12 3.89 Br C2' B:Dg12 4.09 Br H2' B:Dg12 3.83 Br N3 C:Cbr13 4.11 Br H41 C:Cbr13 3.97 Br H42 C:Cbr13 2.67 Br H5' C:Cbr13 4.88 Br C2 C:Cbr13 4.65 Br N1 C:Cbr13 4.14 Br C6 C:Cbr13 2.78 Br C5 C:Cbr13 1.92 Br C4 C:Cbr13 2.91 Br BR C:Cbr13 0.00 Br H2' C:Cbr13 4.89 Br N4 C:Cbr13 3.12 Br H6 C:Cbr13 2.83 Br H42 C:Dc14 3.90 Br H41 C:Dc14 4.33 Br N4 C:Dc14 4.26 Br O6 D:Dg23 4.94 Br O B:Hoh508 4.30 Br O B:Hoh515 4.89 Br O C:Hoh509 3.78 Br O C:Hoh531 4.02 Br O C:Hoh542 4.05 interactive model: Bromine binding site 4 out of 4 in 1em0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1em0. 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: Cbr19, D: Pni26, D: Hoh503, conact list: Atom Atom Distance (A) Br N3 D:Cbr19 4.12 Br H41 D:Cbr19 3.99 Br H42 D:Cbr19 2.73 Br C2 D:Cbr19 4.65 Br N1 D:Cbr19 4.10 Br C6 D:Cbr19 2.83 Br C5 D:Cbr19 1.90 Br HO5' D:Cbr19 4.56 Br C4 D:Cbr19 2.85 Br BR D:Cbr19 0.00 Br O5' D:Cbr19 4.52 Br H2' D:Cbr19 4.78 Br N4 D:Cbr19 3.13 Br H6 D:Cbr19 2.93 Br C5D D:Pni26 3.71 Br NA D:Pni26 3.91 Br C2A D:Pni26 3.34 Br C4A D:Pni26 4.04 Br C3A D:Pni26 3.70 Br C5A D:Pni26 4.99 Br C6D D:Pni26 3.97 Br C4D D:Pni26 4.28 Br C8D D:Pni26 4.63 Br H2A D:Pni26 3.51 Br H3A D:Pni26 4.09 Br H8D D:Pni26 4.91 Br ND D:Pni26 4.74 Br C0D D:Pni26 4.83 Br C7D D:Pni26 3.79 Br H7D D:Pni26 3.44 Br C1A D:Pni26 3.45 Br O D:Hoh503 3.69 interactive model: