Bromine in the structure of Novel Plasmepsin II-Inhibitor Complex (pdb 1w6h)

The binding sites of Bromine atom in the structure of Novel Plasmepsin II-Inhibitor Complex (pdb code 1w6h). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1w6h structure was solved by J.LINDBERG, P.-O.JOHANSSON, A.ROSENQUIST, I.KVARNSTROEM, L.VRANG, B.SAMUELSSON, T.UNGE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 84.5-2.2 Space group P1211 a (A) 44.210 b (A) 77.614 c (A) 84.237 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.7 Rfree (%) 24.6 Bromine Binding Sites: Bromine binding site 1 out of 2 in 1w6h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1w6h. 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: Ser79, A: Phe111, A: Thr114, A: Tyr115, A: Tit1330, A: Hoh2045, conact list: Atom Atom Distance (A) Br O A:Ser79 4.08 Br OG A:Ser79 4.87 Br O A:Phe111 3.38 Br CB A:Phe111 4.24 Br CE2 A:Phe111 3.96 Br CD1 A:Phe111 4.17 Br CD2 A:Phe111 3.63 Br CZ A:Phe111 4.37 Br C A:Phe111 4.09 Br CE1 A:Phe111 4.48 Br CG A:Phe111 3.73 Br CA A:Phe111 4.12 Br CB A:Thr114 3.34 Br CG2 A:Thr114 3.54 Br OG1 A:Thr114 3.99 Br C A:Thr114 4.92 Br CA A:Thr114 4.59 Br N A:Tyr115 4.66 Br C16 A:Tit1330 4.36 Br C24 A:Tit1330 2.55 Br C25 A:Tit1330 1.51 Br C27 A:Tit1330 3.86 Br C22 A:Tit1330 4.39 Br BR A:Tit1330 0.00 Br C23 A:Tit1330 3.87 Br C15 A:Tit1330 4.61 Br C26 A:Tit1330 2.55 Br O A:Hoh2045 3.64 interactive model: Bromine binding site 2 out of 2 in 1w6h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1w6h. 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: Ser79, B: Phe111, B: Thr114, B: Tyr115, B: Tit1330, conact list: Atom Atom Distance (A) Br O B:Ser79 3.98 Br OG B:Ser79 4.82 Br O B:Phe111 3.36 Br CB B:Phe111 4.25 Br CE2 B:Phe111 3.90 Br CD1 B:Phe111 4.22 Br CD2 B:Phe111 3.59 Br CZ B:Phe111 4.35 Br C B:Phe111 4.04 Br CE1 B:Phe111 4.50 Br CG B:Phe111 3.75 Br CA B:Phe111 4.06 Br N B:Thr114 4.97 Br CB B:Thr114 3.40 Br CG2 B:Thr114 3.80 Br OG1 B:Thr114 3.93 Br C B:Thr114 4.91 Br CA B:Thr114 4.60 Br N B:Tyr115 4.65 Br C16 B:Tit1330 4.32 Br C24 B:Tit1330 2.55 Br C25 B:Tit1330 1.51 Br C27 B:Tit1330 3.85 Br C22 B:Tit1330 4.38 Br BR B:Tit1330 0.00 Br C23 B:Tit1330 3.86 Br C15 B:Tit1330 4.60 Br C26 B:Tit1330 2.54 interactive model: