Bromine in the structure of Crystal Structure of Fip-Fve Fungal Immunomodulatory Protein (pdb 1osy)

The binding sites of Bromine atom in the structure of Crystal Structure of Fip-Fve Fungal Immunomodulatory Protein (pdb code 1osy). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1osy structure was solved by P.PALASINGAM, J.S.JOSEPH, S.V.SEOW, V.SHAI, H.ROBINSON, K.Y.CHUA, P.R.KOLATKAR, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-1.7 Space group P43212 a (A) 97.118 b (A) 97.118 c (A) 61.413 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.2 Rfree (%) 21 Bromine Binding Sites: Bromine binding site 1 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1osy. 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: Lys81, A: Br1007, A: Hoh1059, conact list: Atom Atom Distance (A) Br O A:Lys81 4.33 Br N A:Lys81 4.94 Br CB A:Lys81 3.64 Br CE A:Lys81 2.37 Br CD A:Lys81 3.60 Br C A:Lys81 4.28 Br CG A:Lys81 3.91 Br CA A:Lys81 3.74 Br NZ A:Lys81 3.28 Br BR A:Br1007 3.09 Br O A:Hoh1059 4.82 interactive model: Bromine binding site 2 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1osy. 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: Asn80, A: Gly84, A: Val85, A: Ala86, A: Lys89, conact list: Atom Atom Distance (A) Br ND2 A:Asn80 4.84 Br OD1 A:Asn80 3.87 Br CG A:Asn80 4.75 Br O A:Gly84 4.04 Br C A:Gly84 4.86 Br N A:Val85 4.83 Br CB A:Val85 4.37 Br CG2 A:Val85 4.68 Br C A:Val85 4.26 Br CG1 A:Val85 4.01 Br CA A:Val85 3.80 Br N A:Ala86 3.66 Br CB A:Ala86 4.65 Br CA A:Ala86 4.77 Br CE A:Lys89 3.79 Br CD A:Lys89 3.97 Br NZ A:Lys89 3.12 interactive model: Bromine binding site 3 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1osy. 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: Arg26, A: Ser30, A: Hoh1049, conact list: Atom Atom Distance (A) Br CB A:Arg26 3.72 Br CD A:Arg26 3.47 Br CG A:Arg26 4.13 Br NE A:Arg26 4.64 Br CA A:Arg26 5.00 Br O A:Ser30 4.92 Br CB A:Ser30 3.62 Br OG A:Ser30 4.53 Br CA A:Ser30 4.65 Br O A:Hoh1049 3.30 interactive model: Bromine binding site 4 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1osy. 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: Ser1, A: Ala2, B: Leu12, A: Hoh1022, conact list: Atom Atom Distance (A) Br CB A:Ser1 4.10 Br C A:Ser1 4.08 Br CA A:Ser1 3.88 Br N A:Ala2 3.28 Br CB A:Ala2 3.80 Br CA A:Ala2 4.16 Br CD1 B:Leu12 4.81 Br CD2 B:Leu12 4.12 Br CG B:Leu12 4.75 Br O A:Hoh1022 3.70 interactive model: Bromine binding site 5 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 1osy. 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: Phe94, A: Glu105, A: Tyr106, A: Ile107, A: Hoh1016, A: Hoh1070, conact list: Atom Atom Distance (A) Br CE2 A:Phe94 4.54 Br CD2 A:Phe94 4.68 Br O A:Glu105 4.32 Br C A:Glu105 4.93 Br N A:Tyr106 4.73 Br CB A:Tyr106 4.57 Br CD1 A:Tyr106 4.96 Br C A:Tyr106 3.86 Br CA A:Tyr106 3.73 Br N A:Ile107 3.05 Br CB A:Ile107 3.79 Br CG2 A:Ile107 3.65 Br CA A:Ile107 4.00 Br O A:Hoh1016 4.66 Br O A:Hoh1070 4.53 interactive model: Bromine binding site 6 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 1osy. 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: Leu77, A: Lys81, A: Gly82, A: Br1001, A: Hoh1018, A: Hoh1059, conact list: Atom Atom Distance (A) Br O A:Leu77 4.79 Br O A:Lys81 3.80 Br N A:Lys81 4.64 Br CB A:Lys81 4.62 Br CE A:Lys81 4.27 Br C A:Lys81 3.40 Br CA A:Lys81 3.65 Br NZ A:Lys81 4.77 Br N A:Gly82 3.50 Br CA A:Gly82 4.02 Br BR A:Br1001 3.09 Br O A:Hoh1018 4.97 Br O A:Hoh1059 2.89 interactive model: Bromine binding site 7 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 1osy. 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: Val60, A: Glu61, A: Ser62, A: Hoh1045, conact list: Atom Atom Distance (A) Br CB A:Ser48 4.09 Br OG A:Ser48 3.25 Br O A:Val60 4.27 Br CB A:Val60 4.98 Br C A:Val60 4.46 Br CG1 A:Val60 4.13 Br O A:Glu61 4.48 Br N A:Glu61 4.35 Br C A:Glu61 3.87 Br CA A:Glu61 4.04 Br N A:Ser62 3.67 Br CB A:Ser62 3.58 Br OG A:Ser62 3.27 Br CA A:Ser62 4.27 Br O A:Hoh1045 4.55 interactive model: Bromine binding site 8 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 1osy. 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: Tyr11, A: Lys14, B: Pro22, B: Ile108, B: Ala109, B: Glu110, A: Hoh1031, A: Hoh1042, conact list: Atom Atom Distance (A) Br CD1 A:Tyr11 4.45 Br CZ A:Tyr11 4.31 Br CE1 A:Tyr11 3.66 Br OH A:Tyr11 4.19 Br CE A:Lys14 4.32 Br NZ A:Lys14 3.33 Br CB B:Pro22 4.44 Br CD B:Pro22 4.74 Br CG B:Pro22 3.85 Br O B:Ile108 4.59 Br C B:Ile108 4.96 Br O B:Ala109 5.00 Br N B:Ala109 4.59 Br C B:Ala109 3.82 Br CB B:Ala109 4.26 Br CA B:Ala109 3.55 Br O B:Glu110 3.72 Br N B:Glu110 3.13 Br CB B:Glu110 4.46 Br C B:Glu110 4.34 Br CA B:Glu110 4.14 Br O A:Hoh1031 2.71 Br O A:Hoh1042 3.76 interactive model: Bromine binding site 9 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Bromine in the PDB 1osy. 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: Pro22, A: Ile108, A: Ala109, A: Glu110, B: Tyr11, B: Lys14, A: Hoh1053, A: Hoh1056, B: Hoh1090, conact list: Atom Atom Distance (A) Br CB A:Pro22 4.58 Br CD A:Pro22 4.80 Br CG A:Pro22 3.88 Br O A:Ile108 4.93 Br N A:Ala109 4.99 Br C A:Ala109 4.17 Br CB A:Ala109 4.52 Br CA A:Ala109 3.90 Br O A:Glu110 3.88 Br N A:Glu110 3.47 Br CB A:Glu110 4.89 Br C A:Glu110 4.58 Br CA A:Glu110 4.47 Br CE2 B:Tyr11 4.00 Br CD2 B:Tyr11 4.65 Br CZ B:Tyr11 4.74 Br OH B:Tyr11 4.75 Br CE B:Lys14 3.94 Br NZ B:Lys14 3.14 Br O A:Hoh1053 3.37 Br O A:Hoh1056 3.98 Br O B:Hoh1090 4.51 interactive model: Bromine binding site 10 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Bromine in the PDB 1osy. 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: Lys15, B: Ile16, B: Asp17, B: Leu42, B: Hoh1057, conact list: Atom Atom Distance (A) Br O B:Lys15 4.69 Br O B:Ile16 4.98 Br N B:Ile16 4.71 Br CB B:Ile16 4.38 Br C B:Ile16 3.84 Br CG1 B:Ile16 3.77 Br CA B:Ile16 3.66 Br O B:Asp17 3.64 Br N B:Asp17 3.14 Br CB B:Asp17 4.09 Br C B:Asp17 4.17 Br CA B:Asp17 4.03 Br CD2 B:Leu42 3.75 Br O B:Hoh1057 3.81 interactive model: Bromine binding site 11 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Bromine in the PDB 1osy. 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: Asn23, B: Thr37, B: Phe38, B: Pro39, B: Hoh1027, conact list: Atom Atom Distance (A) Br ND2 B:Asn23 4.38 Br CG B:Asn23 4.82 Br O B:Thr37 4.87 Br CB B:Thr37 4.50 Br CG2 B:Thr37 3.53 Br C B:Thr37 4.94 Br O B:Phe38 4.53 Br C B:Phe38 4.31 Br N B:Pro39 3.83 Br CB B:Pro39 3.65 Br CD B:Pro39 4.10 Br C B:Pro39 4.90 Br CG B:Pro39 3.47 Br CA B:Pro39 3.57 Br O B:Hoh1027 4.33 interactive model: Bromine binding site 12 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Bromine in the PDB 1osy. 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: Val53, B: Asn80, B: Gly84, B: Val85, B: Ala86, B: Lys89, B: Hoh1079, B: Hoh1082, conact list: Atom Atom Distance (A) Br CG1 B:Val53 4.70 Br ND2 B:Asn80 3.74 Br OD1 B:Asn80 4.79 Br CG B:Asn80 4.67 Br O B:Gly84 3.86 Br C B:Gly84 4.68 Br N B:Val85 4.65 Br CB B:Val85 4.28 Br CG2 B:Val85 4.59 Br C B:Val85 4.23 Br CG1 B:Val85 4.06 Br CA B:Val85 3.66 Br N B:Ala86 3.74 Br CB B:Ala86 4.81 Br CA B:Ala86 4.89 Br CE B:Lys89 3.56 Br CD B:Lys89 3.76 Br CG B:Lys89 4.99 Br NZ B:Lys89 3.01 Br O B:Hoh1079 3.63 Br O B:Hoh1082 1.69 interactive model: Bromine binding site 13 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 13 of Bromine in the PDB 1osy. 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: Gln78, B: Hoh1056, B: Hoh1066, B: Hoh1086, conact list: Atom Atom Distance (A) Br O B:Gln78 4.24 Br NE2 B:Gln78 4.51 Br CB B:Gln78 4.16 Br CD B:Gln78 4.71 Br C B:Gln78 4.81 Br CG B:Gln78 3.98 Br CA B:Gln78 4.34 Br O B:Hoh1056 2.49 Br O B:Hoh1066 4.66 Br O B:Hoh1086 4.09 interactive model: Bromine binding site 14 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 14 of Bromine in the PDB 1osy. 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: Lys81, B: Br1014, B: Hoh1066, conact list: Atom Atom Distance (A) Br CB B:Lys81 4.07 Br CD B:Lys81 4.54 Br C B:Lys81 4.98 Br CG B:Lys81 3.96 Br CA B:Lys81 4.13 Br BR B:Br1014 4.27 Br O B:Hoh1066 4.64 interactive model: Bromine binding site 15 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 15 of Bromine in the PDB 1osy. 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: Leu77, B: Gln78, B: Tyr79, B: Asn80, B: Lys81, B: Gly82, B: Br1013, B: Hoh1064, B: Hoh1066, conact list: Atom Atom Distance (A) Br O B:Leu77 4.30 Br O B:Gln78 3.35 Br C B:Gln78 3.76 Br CA B:Gln78 4.77 Br O B:Tyr79 3.26 Br N B:Tyr79 3.95 Br C B:Tyr79 3.24 Br CA B:Tyr79 3.72 Br N B:Asn80 3.65 Br C B:Asn80 4.09 Br CA B:Asn80 4.28 Br N B:Lys81 2.99 Br CB B:Lys81 4.37 Br C B:Lys81 4.72 Br CG B:Lys81 4.02 Br CA B:Lys81 3.52 Br N B:Gly82 4.84 Br BR B:Br1013 4.27 Br O B:Hoh1064 4.34 Br O B:Hoh1066 2.62 interactive model: Bromine binding site 16 out of 16 in 1osy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 16 of Bromine in the PDB 1osy. 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: Ser48, B: Val60, B: Glu61, B: Ser62, conact list: Atom Atom Distance (A) Br CB B:Ser48 4.09 Br OG B:Ser48 4.71 Br O B:Val60 4.47 Br CB B:Val60 4.76 Br CG2 B:Val60 4.25 Br C B:Val60 4.40 Br CG1 B:Val60 4.19 Br O B:Glu61 4.28 Br N B:Glu61 4.11 Br OE1 B:Glu61 4.57 Br CD B:Glu61 4.99 Br C B:Glu61 3.65 Br CA B:Glu61 3.78 Br N B:Ser62 3.54 Br CB B:Ser62 3.59 Br OG B:Ser62 3.26 Br CA B:Ser62 4.18 interactive model: