Bromine in the structure of X-Ray Crystallographic Studies of Serotonin N-Acetyltransferase Catalysis and Inhibition (pdb 1kuv)

The binding sites of Bromine atom in the structure of X-Ray Crystallographic Studies of Serotonin N-Acetyltransferase Catalysis and Inhibition (pdb code 1kuv). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1kuv structure was solved by E.WOLF, J.DE ANGELIS, E.M.KHALIL, P.A.COLE, S.K.BURLEY, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.0-2.0 Space group C2221 a (A) 53.313 b (A) 68.716 c (A) 89.725 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.3 Rfree (%) 25 Bromine Binding Sites: Bromine binding site 1 out of 2 in 1kuv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1kuv. 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: Phe56, A: Ser60, A: Glu161, A: Leu186, A: Ca5901, A: Hoh940, A: Hoh1016, conact list: Atom Atom Distance (A) Br O A:Phe56 4.24 Br CB A:Phe56 4.42 Br CE2 A:Phe56 4.93 Br CD2 A:Phe56 3.98 Br C A:Phe56 4.75 Br CG A:Phe56 4.71 Br CA A:Phe56 4.41 Br CB A:Ser60 3.84 Br OG A:Ser60 3.50 Br OE2 A:Glu161 3.95 Br CD1 A:Leu186 4.15 Br C11 A:Ca5901 2.91 Br C11 A:Ca5901 4.77 Br CT5 A:Ca5901 4.75 Br CT5 A:Ca5901 3.01 Br CT4 A:Ca5901 4.25 Br CT4 A:Ca5901 4.33 Br CT6 A:Ca5901 4.90 Br CT7 A:Ca5901 4.25 Br CT7 A:Ca5901 1.89 Br CT8 A:Ca5901 2.92 Br CT8 A:Ca5901 2.74 Br NT6 A:Ca5901 3.55 Br CT9 A:Ca5901 1.93 Br CT9 A:Ca5901 4.12 Br BR A:Ca5901 0.00 Br O A:Hoh940 3.70 Br O A:Hoh1016 4.56 interactive model: Bromine binding site 2 out of 2 in 1kuv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1kuv. 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: Ser60, A: Asn62, A: Cys63, A: Pro64, A: Val183, A: Ca5901, conact list: Atom Atom Distance (A) Br OG A:Ser60 4.87 Br O A:Asn62 4.00 Br CB A:Asn62 3.82 Br ND2 A:Asn62 3.39 Br C A:Asn62 3.71 Br OD1 A:Asn62 4.13 Br CG A:Asn62 3.55 Br CA A:Asn62 4.41 Br O A:Cys63 3.53 Br N A:Cys63 3.46 Br C A:Cys63 3.33 Br CA A:Cys63 3.56 Br N A:Pro64 3.70 Br CD A:Pro64 4.29 Br CA A:Pro64 4.32 Br CB A:Val183 4.59 Br CG2 A:Val183 4.69 Br CG1 A:Val183 3.41 Br C11 A:Ca5901 4.23 Br C11 A:Ca5901 2.92 Br CT5 A:Ca5901 2.14 Br CT5 A:Ca5901 4.75 Br CT4 A:Ca5901 3.54 Br CT4 A:Ca5901 4.26 Br CT6 A:Ca5901 3.89 Br CT7 A:Ca5901 1.42 Br CT7 A:Ca5901 4.25 Br CT8 A:Ca5901 2.69 Br CT8 A:Ca5901 2.91 Br NT6 A:Ca5901 2.53 Br CT3 A:Ca5901 4.38 Br CT9 A:Ca5901 3.89 Br CT9 A:Ca5901 1.92 Br BR A:Ca5901 0.00 interactive model: