Bromine in the structure of Crystal Structure of Lacc From Enterococcus Faecalis (pdb 2awd)

The binding sites of Bromine atom in the structure of Crystal Structure of Lacc From Enterococcus Faecalis (pdb code 2awd). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2awd structure was solved by J.GORMAN, L.SHAPIRO, S.K.BURLEY, NEW YORK SGX RESEARCH CENTERFOR STRUCTURAL GENOMICS (NYSGXRC), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.0 Space group P1211 a (A) 65.209 b (A) 62.236 c (A) 91.972 alpha (°) 90.00 beta (°) 99.28 gamma (°) 90.00 Rfactor (%) 19.3 Rfree (%) 24.6 Bromine Binding Sites: Bromine binding site 1 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2awd. 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: Asn8, A: Gly37, A: Lys38, A: Arg88, A: Gly135, A: Ser136, A: Hoh419, A: Hoh425, A: Hoh437, conact list: Atom Atom Distance (A) Br O A:Asn8 4.36 Br C A:Gly37 4.16 Br CA A:Gly37 3.82 Br N A:Lys38 3.48 Br CB A:Lys38 4.29 Br CD A:Lys38 4.59 Br CG A:Lys38 4.24 Br CA A:Lys38 4.48 Br CZ A:Arg88 4.84 Br NH2 A:Arg88 3.53 Br C A:Gly135 4.29 Br CA A:Gly135 3.98 Br O A:Ser136 4.84 Br N A:Ser136 3.51 Br CB A:Ser136 4.18 Br OG A:Ser136 3.81 Br CA A:Ser136 4.40 Br O A:Hoh419 3.32 Br O A:Hoh425 4.23 Br O A:Hoh437 3.98 interactive model: Bromine binding site 2 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2awd. 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: Glu310, A: Ile311, A: Ala312, A: Hoh436, conact list: Atom Atom Distance (A) Br O A:Glu310 4.61 Br CB A:Ile311 4.68 Br CG2 A:Ile311 4.18 Br C A:Ile311 4.25 Br CA A:Ile311 4.10 Br O A:Ala312 4.91 Br N A:Ala312 3.37 Br CB A:Ala312 3.81 Br CA A:Ala312 4.20 Br O A:Hoh436 3.10 interactive model: Bromine binding site 3 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2awd. 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: Thr34, A: Pro35, A: Arg44, A: Glu70, A: Leu71, A: Ala74, A: Ile76, A: Hoh460, A: Hoh560, conact list: Atom Atom Distance (A) Br CG2 A:Thr34 4.94 Br CB A:Pro35 4.46 Br CD A:Pro35 3.75 Br CG A:Pro35 3.75 Br CD A:Arg44 4.02 Br CZ A:Arg44 4.51 Br CG A:Arg44 4.28 Br NE A:Arg44 3.50 Br NH2 A:Arg44 4.60 Br O A:Glu70 4.23 Br CB A:Glu70 4.91 Br C A:Glu70 4.64 Br N A:Leu71 4.86 Br CD2 A:Leu71 4.17 Br CA A:Leu71 4.80 Br CB A:Ala74 3.88 Br CD1 A:Ile76 4.19 Br O A:Hoh460 4.12 Br O A:Hoh560 4.70 interactive model: Bromine binding site 4 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2awd. 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: Glu104, A: Ala105, A: Gly106, B: Thr28, B: Ser29, B: Val31, A: Hoh453, conact list: Atom Atom Distance (A) Br OE1 A:Glu104 4.95 Br CB A:Glu104 4.04 Br C A:Glu104 4.41 Br CG A:Glu104 4.70 Br CA A:Glu104 4.45 Br N A:Ala105 3.62 Br C A:Ala105 4.28 Br CB A:Ala105 3.99 Br CA A:Ala105 4.16 Br O A:Gly106 4.23 Br N A:Gly106 3.44 Br C A:Gly106 4.64 Br CA A:Gly106 4.28 Br O B:Thr28 4.18 Br C B:Thr28 4.93 Br O B:Ser29 4.18 Br N B:Ser29 4.87 Br CB B:Ser29 4.38 Br C B:Ser29 4.28 Br CA B:Ser29 3.84 Br CB B:Val31 4.29 Br CG2 B:Val31 3.90 Br O A:Hoh453 3.46 interactive model: Bromine binding site 5 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 2awd. 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: Gln171, A: Gln174, A: Hoh584, conact list: Atom Atom Distance (A) Br NE2 A:Gln171 4.51 Br CD A:Gln171 4.56 Br CG A:Gln171 4.09 Br NE2 A:Gln174 4.20 Br OE1 A:Gln174 3.43 Br CD A:Gln174 4.20 Br O A:Hoh584 3.09 interactive model: Bromine binding site 6 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 2awd. 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: Ile311, A: Ala312, A: Lys313, conact list: Atom Atom Distance (A) Br O A:Ile311 4.71 Br N A:Ala312 4.81 Br C A:Ala312 3.97 Br CB A:Ala312 4.08 Br CA A:Ala312 3.64 Br N A:Lys313 3.29 Br CB A:Lys313 4.34 Br CE A:Lys313 3.41 Br CD A:Lys313 3.91 Br CG A:Lys313 3.49 Br CA A:Lys313 4.36 Br NZ A:Lys313 4.74 interactive model: Bromine binding site 7 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 2awd. 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: Lys38, A: Gly135, A: Ser136, A: Asp163, A: Thr164, A: Ser165, A: Hoh562, conact list: Atom Atom Distance (A) Br CE A:Lys38 3.88 Br CD A:Lys38 3.99 Br NZ A:Lys38 4.74 Br O A:Gly135 4.26 Br N A:Gly135 4.07 Br C A:Gly135 4.07 Br CA A:Gly135 3.82 Br N A:Ser136 4.69 Br O A:Asp163 4.29 Br CB A:Thr164 4.73 Br OG1 A:Thr164 4.25 Br C A:Thr164 4.40 Br CA A:Thr164 4.05 Br N A:Ser165 4.07 Br CB A:Ser165 4.70 Br OG A:Ser165 3.86 Br O A:Hoh562 3.07 interactive model: Bromine binding site 8 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 2awd. 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: Asn8, B: Gly37, B: Lys38, B: Arg88, B: Gly135, B: Ser136, B: Hoh413, B: Hoh415, B: Hoh423, B: Hoh478, conact list: Atom Atom Distance (A) Br O B:Asn8 4.38 Br C B:Gly37 4.18 Br CA B:Gly37 3.77 Br N B:Lys38 3.54 Br CB B:Lys38 4.39 Br CD B:Lys38 4.54 Br CG B:Lys38 4.17 Br CA B:Lys38 4.60 Br CZ B:Arg88 4.79 Br NH2 B:Arg88 3.49 Br C B:Gly135 4.12 Br CA B:Gly135 3.76 Br O B:Ser136 4.94 Br N B:Ser136 3.43 Br CB B:Ser136 4.36 Br OG B:Ser136 3.88 Br CA B:Ser136 4.45 Br O B:Hoh413 3.49 Br O B:Hoh415 4.31 Br O B:Hoh423 4.17 Br O B:Hoh478 4.96 interactive model: Bromine binding site 9 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Bromine in the PDB 2awd. 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: Tyr146, B: Leu162, B: Thr164, B: Ser168, B: Leu169, B: Val172, B: Hoh439, B: Hoh448, B: Hoh569, conact list: Atom Atom Distance (A) Br CB B:Tyr146 4.22 Br CE2 B:Tyr146 4.95 Br CD2 B:Tyr146 3.95 Br CG B:Tyr146 4.59 Br CD1 B:Leu162 4.74 Br CD2 B:Leu162 4.74 Br CB B:Thr164 3.87 Br CG2 B:Thr164 2.99 Br OG1 B:Thr164 3.64 Br O B:Ser168 3.69 Br CB B:Ser168 3.59 Br OG B:Ser168 3.23 Br C B:Ser168 3.43 Br CA B:Ser168 4.18 Br N B:Leu169 3.19 Br CB B:Leu169 4.17 Br C B:Leu169 4.67 Br CA B:Leu169 3.42 Br CB B:Val172 4.95 Br CG2 B:Val172 4.14 Br O B:Hoh439 4.01 Br O B:Hoh448 3.43 Br O B:Hoh569 3.54 interactive model: Bromine binding site 10 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Bromine in the PDB 2awd. 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: Leu193, B: Lys211, B: Pro212, B: Mse213, conact list: Atom Atom Distance (A) Br CD2 B:Leu193 4.60 Br CB B:Lys211 3.97 Br C B:Lys211 4.53 Br CG B:Lys211 4.84 Br CA B:Lys211 4.82 Br N B:Pro212 4.02 Br CB B:Pro212 4.25 Br CD B:Pro212 3.66 Br C B:Pro212 4.41 Br CG B:Pro212 4.15 Br CA B:Pro212 4.49 Br SE B:Mse213 4.95 Br N B:Mse213 3.46 Br CB B:Mse213 3.75 Br CG B:Mse213 3.18 Br CA B:Mse213 4.04 interactive model: Bromine binding site 11 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Bromine in the PDB 2awd. 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: Thr28, A: Ser29, A: Val31, B: Glu104, B: Ala105, B: Gly106, B: Hoh445, conact list: Atom Atom Distance (A) Br O A:Thr28 4.45 Br O A:Ser29 3.99 Br CB A:Ser29 4.51 Br C A:Ser29 4.25 Br CA A:Ser29 3.95 Br CB A:Val31 4.31 Br CG2 A:Val31 3.88 Br OE1 B:Glu104 4.97 Br CB B:Glu104 3.99 Br C B:Glu104 4.33 Br CG B:Glu104 4.70 Br CA B:Glu104 4.41 Br N B:Ala105 3.59 Br C B:Ala105 4.34 Br CB B:Ala105 4.03 Br CA B:Ala105 4.18 Br O B:Gly106 4.25 Br N B:Gly106 3.56 Br C B:Gly106 4.67 Br CA B:Gly106 4.42 Br O B:Hoh445 3.41 interactive model: Bromine binding site 12 out of 12 in 2awd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Bromine in the PDB 2awd. 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: Thr34, B: Pro35, B: Arg44, B: Glu70, B: Leu71, B: Ala74, B: Ile76, B: Hoh543, conact list: Atom Atom Distance (A) Br CG2 B:Thr34 4.91 Br CB B:Pro35 4.56 Br CD B:Pro35 3.96 Br CG B:Pro35 3.85 Br CD B:Arg44 3.11 Br CZ B:Arg44 4.02 Br CG B:Arg44 4.28 Br NE B:Arg44 3.66 Br NH1 B:Arg44 3.91 Br O B:Glu70 4.45 Br CB B:Glu70 4.91 Br C B:Glu70 4.69 Br N B:Leu71 4.90 Br CD2 B:Leu71 4.23 Br CA B:Leu71 4.95 Br CB B:Ala74 4.10 Br CD1 B:Ile76 4.21 Br O B:Hoh543 4.04 interactive model: