Bromine in the structure of Crystal Structure Of the Lectin Domain of F18 Fimbrial Adhesin Fedf. (pdb 4b4p)

The binding sites of Bromine atom in the structure of Crystal Structure Of the Lectin Domain of F18 Fimbrial Adhesin Fedf. (pdb code 4b4p). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 4b4p structure was solved by K.MOONENS, J.BOUCKAERT, A.CODDENS, T.TRAN, S.PANJIKAR, M.DE KERPEL, E.COX, H.REMAUT, H.DE GREVE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.8-1.8 Space group P212121 a (A) 36.181 b (A) 74.382 c (A) 98.857 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.774 Rfree (%) 22.078 Bromine Binding Sites: Bromine binding site 1 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 4b4p. 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: Gly94, A: Thr95, A: Ala96, B: Gly94, B: Thr95, B: Ala96, A: Hoh2074, A: Hoh2078, B: Hoh2060, conact list: Atom Atom Distance (A) Br C A:Gly94 4.11 Br CA A:Gly94 3.83 Br N A:Thr95 3.50 Br CB A:Thr95 4.92 Br OG1 A:Thr95 4.06 Br C A:Thr95 4.45 Br CA A:Thr95 4.46 Br O A:Ala96 4.20 Br N A:Ala96 3.50 Br C A:Ala96 4.70 Br CB A:Ala96 3.97 Br CA A:Ala96 4.22 Br N B:Gly94 4.98 Br C B:Gly94 4.09 Br CA B:Gly94 3.79 Br N B:Thr95 3.48 Br CB B:Thr95 4.92 Br OG1 B:Thr95 4.11 Br C B:Thr95 4.44 Br CA B:Thr95 4.44 Br O B:Ala96 4.34 Br N B:Ala96 3.50 Br C B:Ala96 4.81 Br CB B:Ala96 3.96 Br CA B:Ala96 4.27 Br O A:Hoh2074 4.62 Br O A:Hoh2078 5.00 Br O B:Hoh2060 3.69 interactive model: Bromine binding site 2 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 4b4p. 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: Gln31, A: Arg70, A: Val71, A: Ser72, A: Glu82, A: Glu108, A: Ile109, A: Ser110, A: Br1150, conact list: Atom Atom Distance (A) Br NE2 A:Gln31 3.52 Br CD A:Gln31 4.60 Br CG A:Gln31 4.76 Br O A:Arg70 3.59 Br CB A:Arg70 4.13 Br CD A:Arg70 4.53 Br CZ A:Arg70 4.81 Br C A:Arg70 3.81 Br CG A:Arg70 4.08 Br NE A:Arg70 3.93 Br NH2 A:Arg70 4.88 Br CA A:Arg70 4.66 Br O A:Val71 4.38 Br N A:Val71 3.96 Br C A:Val71 3.82 Br CA A:Val71 3.85 Br N A:Ser72 3.86 Br CB A:Ser72 4.31 Br OG A:Ser72 3.42 Br CA A:Ser72 4.69 Br OE2 A:Glu82 4.74 Br O A:Glu108 3.59 Br OE1 A:Glu108 4.71 Br CB A:Glu108 3.74 Br C A:Glu108 3.76 Br CA A:Glu108 4.40 Br N A:Ile109 4.14 Br C A:Ile109 4.35 Br CA A:Ile109 4.37 Br N A:Ser110 4.20 Br CB A:Ser110 3.98 Br OG A:Ser110 3.04 Br CA A:Ser110 4.73 Br BR A:Br1150 4.58 interactive model: Bromine binding site 3 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 4b4p. 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: Pro25, A: Thr29, A: Gln31, A: Arg70, A: Trp85, A: Ser110, A: Br1149, A: Hoh2052, conact list: Atom Atom Distance (A) Br CB A:Pro25 4.92 Br CD A:Pro25 4.99 Br CG A:Pro25 3.93 Br CG2 A:Thr29 4.04 Br NE2 A:Gln31 3.31 Br OE1 A:Gln31 3.87 Br CB A:Gln31 3.98 Br CD A:Gln31 3.47 Br CG A:Gln31 4.03 Br CZ A:Arg70 3.73 Br NE A:Arg70 3.93 Br NH2 A:Arg70 2.74 Br NH1 A:Arg70 4.93 Br CZ2 A:Trp85 3.68 Br CE2 A:Trp85 4.84 Br CH2 A:Trp85 3.93 Br CB A:Ser110 3.75 Br OG A:Ser110 3.08 Br BR A:Br1149 4.58 Br O A:Hoh2052 3.11 interactive model: Bromine binding site 4 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 4b4p. 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: Thr48, A: Cys49, A: Gln50, A: Ser130, A: Phe131, A: Ser132, A: Hoh2035, A: Hoh2036, conact list: Atom Atom Distance (A) Br O A:Thr48 3.62 Br CB A:Thr48 4.01 Br OG1 A:Thr48 3.03 Br C A:Thr48 3.70 Br CA A:Thr48 4.55 Br O A:Cys49 4.35 Br N A:Cys49 3.70 Br CB A:Cys49 4.97 Br C A:Cys49 3.69 Br CA A:Cys49 3.55 Br N A:Gln50 3.70 Br CB A:Gln50 4.27 Br CA A:Gln50 4.63 Br O A:Ser130 3.88 Br OG A:Ser130 4.41 Br C A:Ser130 4.30 Br N A:Phe131 4.44 Br C A:Phe131 4.32 Br CA A:Phe131 4.26 Br N A:Ser132 4.14 Br CB A:Ser132 4.00 Br CB A:Ser132 4.14 Br OG A:Ser132 3.74 Br CA A:Ser132 4.75 Br CA A:Ser132 4.79 Br O A:Hoh2035 4.48 Br O A:Hoh2036 4.57 interactive model: Bromine binding site 5 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 4b4p. 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: Ser6, A: Ala7, A: Thr22, A: Gln23, A: Met24, A: Trp30, A: Hoh2001, A: Hoh2020, conact list: Atom Atom Distance (A) Br CB A:Ser6 4.88 Br OG A:Ser6 4.37 Br C A:Ser6 4.41 Br CA A:Ser6 4.21 Br O A:Ala7 4.94 Br N A:Ala7 3.57 Br CB A:Ala7 4.16 Br CA A:Ala7 4.45 Br O A:Thr22 4.82 Br CB A:Thr22 4.67 Br CG2 A:Thr22 3.97 Br C A:Thr22 4.86 Br O A:Gln23 4.96 Br N A:Gln23 5.00 Br C A:Gln23 4.90 Br CG A:Met24 4.11 Br SD A:Met24 4.67 Br CD1 A:Trp30 3.70 Br CG A:Trp30 4.91 Br NE1 A:Trp30 4.25 Br O A:Hoh2001 3.73 Br O A:Hoh2020 4.94 interactive model: Bromine binding site 6 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 4b4p. 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: Asn99, A: Lys100, A: Lys101, conact list: Atom Atom Distance (A) Br O A:Asn99 4.93 Br N A:Lys100 4.95 Br CB A:Lys100 3.66 Br C A:Lys100 3.90 Br CA A:Lys100 3.61 Br O A:Lys101 4.85 Br N A:Lys101 3.18 Br CB A:Lys101 4.04 Br CE A:Lys101 4.85 Br CD A:Lys101 4.34 Br CG A:Lys101 3.73 Br CA A:Lys101 4.21 Br NZ A:Lys101 4.26 interactive model: Bromine binding site 7 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 4b4p. 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: Trp57, A: Lys58, A: Asn59, A: Gly60, A: Pro121, A: Hoh2044, conact list: Atom Atom Distance (A) Br CB A:Trp57 4.10 Br C A:Trp57 4.48 Br CA A:Trp57 4.97 Br O A:Trp57 4.29 Br N A:Lys58 4.83 Br C A:Lys58 4.64 Br CA A:Lys58 4.99 Br N A:Asn59 4.13 Br C A:Asn59 4.35 Br CA A:Asn59 4.33 Br N A:Gly60 3.42 Br CA A:Gly60 4.16 Br CD A:Pro121 4.91 Br CG A:Pro121 4.57 Br O A:Hoh2044 3.42 interactive model: Bromine binding site 8 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 4b4p. 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: Gln31, B: Arg70, B: Val71, B: Ser72, B: Glu82, B: Glu108, B: Ile109, B: Ser110, B: Br1151, conact list: Atom Atom Distance (A) Br NE2 B:Gln31 4.10 Br O B:Arg70 3.54 Br CB B:Arg70 4.33 Br CD B:Arg70 4.39 Br CZ B:Arg70 4.71 Br C B:Arg70 3.78 Br CG B:Arg70 3.91 Br NE B:Arg70 3.80 Br NH2 B:Arg70 4.81 Br CA B:Arg70 4.69 Br O B:Val71 4.34 Br N B:Val71 3.88 Br C B:Val71 3.82 Br CA B:Val71 3.78 Br N B:Ser72 3.91 Br CB B:Ser72 4.17 Br CA B:Ser72 4.70 Br OE2 B:Glu82 4.94 Br O B:Glu108 3.50 Br OE1 B:Glu108 4.91 Br CB B:Glu108 3.70 Br CD B:Glu108 4.89 Br C B:Glu108 3.72 Br CG B:Glu108 4.91 Br CA B:Glu108 4.36 Br O B:Ile109 4.88 Br N B:Ile109 4.10 Br C B:Ile109 4.27 Br CA B:Ile109 4.28 Br N B:Ser110 4.13 Br CB B:Ser110 3.81 Br OG B:Ser110 3.15 Br CA B:Ser110 4.65 Br BR B:Br1151 4.47 interactive model: Bromine binding site 9 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Bromine in the PDB 4b4p. 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: Ser6, B: Ala7, B: Thr22, B: Gln23, B: Met24, B: Trp30, conact list: Atom Atom Distance (A) Br N B:Ser6 3.49 Br CB B:Ser6 4.01 Br OG B:Ser6 4.95 Br C B:Ser6 4.31 Br CA B:Ser6 4.05 Br O B:Ala7 4.82 Br N B:Ala7 3.58 Br CB B:Ala7 4.44 Br CA B:Ala7 4.59 Br O B:Thr22 4.44 Br CB B:Thr22 4.55 Br CG2 B:Thr22 3.59 Br C B:Thr22 4.56 Br O B:Gln23 4.59 Br N B:Gln23 4.64 Br C B:Gln23 4.46 Br CA B:Gln23 4.55 Br N B:Met24 4.82 Br CB B:Met24 5.00 Br CG B:Met24 3.99 Br SD B:Met24 4.50 Br CD1 B:Trp30 3.96 Br NE1 B:Trp30 4.65 interactive model: Bromine binding site 10 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Bromine in the PDB 4b4p. 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: Thr48, B: Cys49, B: Gln50, B: Ser130, B: Phe131, B: Ser132, conact list: Atom Atom Distance (A) Br O B:Thr48 3.76 Br CB B:Thr48 4.35 Br OG1 B:Thr48 3.37 Br C B:Thr48 3.95 Br CA B:Thr48 4.81 Br O B:Cys49 4.81 Br N B:Cys49 4.07 Br C B:Cys49 4.05 Br CA B:Cys49 3.83 Br N B:Gln50 3.95 Br OE1 B:Gln50 4.58 Br CB B:Gln50 4.52 Br CD B:Gln50 4.35 Br CG B:Gln50 3.72 Br CA B:Gln50 4.88 Br O B:Ser130 3.73 Br CB B:Ser130 4.52 Br C B:Ser130 4.01 Br CA B:Ser130 4.97 Br O B:Phe131 4.70 Br N B:Phe131 4.14 Br C B:Phe131 4.04 Br CA B:Phe131 4.09 Br N B:Ser132 3.89 Br CB B:Ser132 3.74 Br OG B:Ser132 4.74 Br CA B:Ser132 4.50 interactive model: Bromine binding site 11 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Bromine in the PDB 4b4p. 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: Pro25, B: Thr29, B: Gln31, B: Arg70, B: Trp85, B: Ser110, B: Br1148, B: Hoh2013, B: Hoh2018, conact list: Atom Atom Distance (A) Br CB B:Pro25 4.95 Br CD B:Pro25 4.94 Br CG B:Pro25 3.97 Br CG2 B:Thr29 4.31 Br NE2 B:Gln31 2.97 Br OE1 B:Gln31 3.76 Br CB B:Gln31 3.72 Br CD B:Gln31 3.22 Br CG B:Gln31 3.71 Br CA B:Gln31 4.70 Br CZ B:Arg70 3.62 Br NE B:Arg70 3.82 Br NH2 B:Arg70 2.64 Br NH1 B:Arg70 4.81 Br CZ2 B:Trp85 3.82 Br CE2 B:Trp85 4.89 Br CH2 B:Trp85 4.14 Br CB B:Ser110 3.60 Br OG B:Ser110 2.83 Br CA B:Ser110 5.00 Br BR B:Br1148 4.47 Br O B:Hoh2013 4.86 Br O B:Hoh2018 4.41 interactive model: Bromine binding site 12 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Bromine in the PDB 4b4p. 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: Gln50, B: Ala51, B: Gly52, B: Gln87, B: Gln88, conact list: Atom Atom Distance (A) Br O B:Gln50 4.91 Br CB B:Gln50 3.83 Br C B:Gln50 4.14 Br CG B:Gln50 4.83 Br CA B:Gln50 4.15 Br O B:Ala51 2.62 Br N B:Ala51 3.86 Br C B:Ala51 3.78 Br CA B:Ala51 4.49 Br N B:Gly52 4.77 Br CA B:Gly52 4.83 Br O B:Gln87 3.93 Br NE2 B:Gln87 3.49 Br OE1 B:Gln87 4.58 Br CB B:Gln87 4.84 Br CD B:Gln87 3.75 Br C B:Gln87 4.68 Br CG B:Gln87 3.71 Br NE2 B:Gln88 3.33 Br CD B:Gln88 4.33 Br CG B:Gln88 4.39 interactive model: Bromine binding site 13 out of 13 in 4b4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 13 of Bromine in the PDB 4b4p. 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: Thr46, A: Gln90, B: Cys97, B: Gly98, B: Asn99, B: Lys100, conact list: Atom Atom Distance (A) Br CG2 A:Thr46 3.78 Br OE1 A:Gln90 3.91 Br O B:Cys97 3.82 Br C B:Cys97 4.70 Br N B:Gly98 4.81 Br C B:Gly98 3.92 Br CA B:Gly98 3.92 Br N B:Asn99 3.01 Br CB B:Asn99 3.99 Br C B:Asn99 4.33 Br OD1 B:Asn99 4.09 Br CG B:Asn99 4.46 Br CA B:Asn99 3.86 Br N B:Lys100 4.32 Br CE B:Lys100 4.81 Br CD B:Lys100 4.47 Br CG B:Lys100 4.62 Br NZ B:Lys100 3.98 interactive model: