Bromine in the structure of Wild Type Human Prxv With Dtt Bound As A Competitive Inhibitor (pdb 3mng)

The binding sites of Bromine atom in the structure of Wild Type Human Prxv With Dtt Bound As A Competitive Inhibitor (pdb code 3mng). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3mng structure was solved by A.HALL, P.A.KARPLUS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 59.0-1.4 Space group P41212 a (A) 67.313 b (A) 67.313 c (A) 123.867 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 11.3 Rfree (%) 13.6 Bromine Binding Sites: Bromine binding site 1 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3mng. 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: Ser118, A: Hoh1275, conact list: Atom Atom Distance (A) Br CB A:Ser118 3.80 Br OG A:Ser118 3.27 Br O A:Hoh1275 5.00 interactive model: Bromine binding site 2 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3mng. 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: Thr50, A: Gly54, A: Leu153, A: Ala154, A: Pro155, A: Hoh1012, A: Hoh1052, A: Hoh1089, A: Hoh1110, A: Hoh1165, A: Hoh1170, A: Hoh1219, conact list: Atom Atom Distance (A) Br O A:Thr50 4.00 Br CG2 A:Thr50 4.33 Br C A:Thr50 4.89 Br N A:Gly54 4.62 Br C A:Gly54 4.79 Br CA A:Gly54 3.80 Br CB A:Leu153 4.08 Br CD1 A:Leu153 4.17 Br CD2 A:Leu153 4.78 Br CG A:Leu153 4.57 Br CA A:Leu153 4.97 Br N A:Ala154 4.50 Br CB A:Ala154 4.92 Br CD A:Pro155 3.66 Br CG A:Pro155 4.22 Br O A:Hoh1012 3.30 Br O A:Hoh1052 3.22 Br O A:Hoh1089 3.34 Br O A:Hoh1110 3.22 Br O A:Hoh1165 4.94 Br O A:Hoh1170 4.85 Br O A:Hoh1219 4.89 interactive model: Bromine binding site 3 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3mng. 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: Gly148, A: Leu149, A: Thr150, A: Hoh1092, A: Hoh1232, A: Hoh1283, A: Hoh1288, conact list: Atom Atom Distance (A) Br C A:Gly148 4.14 Br CA A:Gly148 3.81 Br O A:Leu149 4.49 Br N A:Leu149 3.40 Br CB A:Leu149 4.46 Br C A:Leu149 4.59 Br CA A:Leu149 4.31 Br CG2 A:Thr150 4.31 Br O A:Hoh1092 4.63 Br O A:Hoh1232 4.03 Br O A:Hoh1283 4.35 Br O A:Hoh1288 4.84 interactive model: Bromine binding site 4 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3mng. 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: Gly85, A: Arg86, A: Lys89, A: Ala90, A: Glu91, A: Hoh1002, A: Hoh1082, A: Hoh1136, A: Hoh1161, A: Hoh1208, A: Hoh1233, conact list: Atom Atom Distance (A) Br O A:Gly85 4.13 Br C A:Gly85 4.64 Br O A:Arg86 4.24 Br N A:Arg86 4.50 Br CB A:Arg86 4.37 Br C A:Arg86 4.50 Br CG A:Arg86 4.00 Br CA A:Arg86 3.78 Br O A:Lys89 4.79 Br N A:Lys89 4.35 Br CB A:Lys89 4.92 Br C A:Lys89 3.94 Br CA A:Lys89 3.76 Br N A:Ala90 3.64 Br C A:Ala90 4.45 Br CA A:Ala90 4.54 Br N A:Glu91 3.46 Br OE1 A:Glu91 4.57 Br CB A:Glu91 3.61 Br CG A:Glu91 4.90 Br CA A:Glu91 4.10 Br O A:Hoh1002 3.45 Br O A:Hoh1082 4.96 Br O A:Hoh1136 4.47 Br O A:Hoh1161 3.34 Br O A:Hoh1208 3.56 Br O A:Hoh1233 3.40 interactive model: Bromine binding site 5 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3mng. 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: Leu112, A: Asp113, A: Asp114, A: Ser115, A: Leu116, A: Hoh1013, A: Hoh1096, A: Hoh1098, conact list: Atom Atom Distance (A) Br CB A:Leu112 3.99 Br CD2 A:Leu112 4.34 Br C A:Leu112 4.45 Br CG A:Leu112 4.70 Br CA A:Leu112 4.57 Br O A:Asp113 4.04 Br N A:Asp113 3.47 Br CB A:Asp113 3.93 Br OD2 A:Asp113 4.92 Br C A:Asp113 3.75 Br CG A:Asp113 4.87 Br CA A:Asp113 3.86 Br N A:Asp114 4.15 Br C A:Asp114 4.65 Br CA A:Asp114 4.98 Br N A:Ser115 3.63 Br CB A:Ser115 3.67 Br OG A:Ser115 3.89 Br C A:Ser115 4.68 Br CA A:Ser115 4.14 Br N A:Leu116 4.32 Br CD1 A:Leu116 4.92 Br CG A:Leu116 4.40 Br O A:Hoh1013 3.29 Br O A:Hoh1096 4.92 Br O A:Hoh1098 3.72 interactive model: Bromine binding site 6 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 3mng. 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: Ser48, A: Lys49, A: His88, A: Hoh1020, A: Hoh1028, A: Hoh1066, A: Hoh1130, A: Hoh1140, A: Hoh1191, A: Hoh1244, conact list: Atom Atom Distance (A) Br O A:Ser48 4.04 Br CB A:Ser48 3.96 Br OG A:Ser48 4.98 Br C A:Ser48 4.28 Br CA A:Ser48 4.82 Br N A:Lys49 4.64 Br CG A:Lys49 4.17 Br CA A:Lys49 4.81 Br NE2 A:His88 4.23 Br ND1 A:His88 4.79 Br CE1 A:His88 3.65 Br O A:Hoh1020 4.15 Br O A:Hoh1028 3.59 Br O A:Hoh1066 3.93 Br O A:Hoh1130 3.35 Br O A:Hoh1140 3.63 Br O A:Hoh1191 4.68 Br O A:Hoh1244 3.82 interactive model: Bromine binding site 7 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 3mng. 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: Ile3, A: Lys4, A: Val5, A: Leu140, A: Gol402, A: Hoh1132, A: Hoh1247, A: Hoh1256, A: Hoh1257, conact list: Atom Atom Distance (A) Br O A:Ile3 4.94 Br CB A:Lys4 3.80 Br C A:Lys4 4.12 Br CA A:Lys4 3.80 Br N A:Val5 3.39 Br CB A:Val5 4.11 Br CG2 A:Val5 3.86 Br CA A:Val5 4.38 Br CB A:Leu140 4.49 Br CD2 A:Leu140 4.22 Br CG A:Leu140 4.91 Br O3 A:Gol402 4.98 Br O A:Hoh1132 4.64 Br O A:Hoh1247 3.17 Br O A:Hoh1256 3.45 Br O A:Hoh1257 3.17 interactive model: Bromine binding site 8 out of 8 in 3mng Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 3mng. 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: Val23, A: Asn24, A: Glu27, A: Leu28, A: Hoh1053, A: Hoh1101, A: Hoh1122, A: Hoh1160, A: Hoh1258, A: Hoh1259, conact list: Atom Atom Distance (A) Br CG1 A:Val23 4.45 Br O A:Asn24 4.48 Br N A:Asn24 4.89 Br O A:Glu27 4.29 Br OE1 A:Glu27 4.71 Br CB A:Glu27 4.15 Br CB A:Glu27 4.08 Br C A:Glu27 4.03 Br CG A:Glu27 3.84 Br CA A:Glu27 4.74 Br CA A:Glu27 4.69 Br N A:Leu28 3.73 Br CB A:Leu28 4.24 Br CD1 A:Leu28 4.30 Br CG A:Leu28 4.98 Br CA A:Leu28 3.74 Br O A:Hoh1053 2.70 Br O A:Hoh1101 4.87 Br O A:Hoh1122 2.89 Br O A:Hoh1160 3.90 Br O A:Hoh1258 4.83 Br O A:Hoh1259 3.90 interactive model: