Bromine in the structure of Aedes Aegypti Kynurenine Aminotrasferase (pdb 1yiz)

The binding sites of Bromine atom in the structure of Aedes Aegypti Kynurenine Aminotrasferase (pdb code 1yiz). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1yiz structure was solved by Q.HAN, Y.G.GAO, H.ROBINSON, H.DING, S.WILSON, J.LI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-1.6 Space group P212121 a (A) 55.288 b (A) 94.984 c (A) 167.599 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Bromine Binding Sites: Bromine binding site 1 out of 5 in 1yiz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1yiz. 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: Val228, A: Phe229, A: Glu230, A: Ser318, A: Gly319, A: Met322, A: Hoh648, A: Hoh834, conact list: Atom Atom Distance (A) Br O A:Val228 4.53 Br N A:Phe229 4.91 Br CB A:Phe229 4.24 Br CD1 A:Phe229 4.25 Br C A:Phe229 3.81 Br CG A:Phe229 4.79 Br CA A:Phe229 3.71 Br N A:Glu230 2.92 Br CB A:Glu230 3.41 Br CG A:Glu230 4.42 Br CA A:Glu230 3.59 Br O A:Ser318 4.17 Br CB A:Ser318 3.81 Br OG A:Ser318 3.67 Br C A:Ser318 4.08 Br CA A:Ser318 4.61 Br N A:Gly319 4.18 Br CA A:Gly319 4.43 Br CB A:Met322 4.48 Br CG A:Met322 4.86 Br SD A:Met322 3.88 Br O A:Hoh648 4.93 Br O A:Hoh834 4.37 interactive model: Bromine binding site 2 out of 5 in 1yiz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1yiz. 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: Pro52, A: Lys53, A: Tyr54, A: Hoh833, conact list: Atom Atom Distance (A) Br C A:Pro52 4.81 Br N A:Lys53 4.01 Br CB A:Lys53 3.92 Br C A:Lys53 4.42 Br CA A:Lys53 4.33 Br N A:Tyr54 3.70 Br CB A:Tyr54 4.19 Br CE2 A:Tyr54 4.94 Br CD2 A:Tyr54 3.94 Br CG A:Tyr54 4.56 Br CA A:Tyr54 4.48 Br O A:Hoh833 3.32 interactive model: Bromine binding site 3 out of 5 in 1yiz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1yiz. 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: Glu225, A: Val228, A: Phe232, A: Glu233, A: His234, A: Hoh655, A: Hoh669, A: Hoh751, conact list: Atom Atom Distance (A) Br O A:Glu225 4.43 Br CB A:Val228 3.91 Br CG2 A:Val228 2.84 Br CG1 A:Val228 3.90 Br O A:Phe232 4.65 Br O A:Glu233 4.55 Br N A:Glu233 4.64 Br OE1 A:Glu233 4.90 Br CB A:Glu233 4.16 Br OE2 A:Glu233 3.59 Br CD A:Glu233 4.03 Br C A:Glu233 3.38 Br CG A:Glu233 4.17 Br CA A:Glu233 3.46 Br O A:His234 3.99 Br N A:His234 2.42 Br CB A:His234 3.13 Br C A:His234 4.15 Br CG A:His234 4.56 Br CA A:His234 3.29 Br O A:Hoh655 4.35 Br O A:Hoh669 4.65 Br O A:Hoh751 3.03 interactive model: Bromine binding site 4 out of 5 in 1yiz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1yiz. 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: Val228, B: Phe229, B: Glu230, B: Ser318, B: Gly319, B: Met322, conact list: Atom Atom Distance (A) Br O B:Val228 4.62 Br CB B:Phe229 4.26 Br CD2 B:Phe229 4.20 Br C B:Phe229 4.18 Br CG B:Phe229 4.75 Br CA B:Phe229 3.86 Br N B:Glu230 3.39 Br OE1 B:Glu230 4.98 Br CB B:Glu230 4.19 Br CG B:Glu230 4.24 Br CA B:Glu230 4.41 Br O B:Ser318 4.00 Br CB B:Ser318 4.14 Br OG B:Ser318 3.35 Br C B:Ser318 4.02 Br CA B:Ser318 4.71 Br N B:Gly319 4.06 Br CA B:Gly319 4.22 Br CB B:Met322 4.27 Br CE B:Met322 4.47 Br CG B:Met322 4.86 Br SD B:Met322 4.25 interactive model: Bromine binding site 5 out of 5 in 1yiz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 1yiz. 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: Arg96, B: Pro241, B: Gly242, B: Met243, B: Trp244, B: Glu245, B: Hoh688, conact list: Atom Atom Distance (A) Br NH2 B:Arg96 4.98 Br O B:Pro241 4.42 Br O B:Gly242 4.14 Br C B:Gly242 3.94 Br CA B:Gly242 4.02 Br N B:Met243 4.29 Br C B:Met243 4.54 Br N B:Trp244 3.77 Br CB B:Trp244 3.75 Br CD1 B:Trp244 4.67 Br C B:Trp244 4.06 Br CG B:Trp244 4.64 Br CA B:Trp244 4.04 Br N B:Glu245 3.22 Br OE1 B:Glu245 4.81 Br CB B:Glu245 3.62 Br CD B:Glu245 4.51 Br CG B:Glu245 3.88 Br CA B:Glu245 3.99 Br O B:Hoh688 4.38 interactive model: