Bromine in the structure of Scytalone Dehydratase Plus Inhibitor 3 (pdb 6std)

The binding sites of Bromine atom in the structure of Scytalone Dehydratase Plus Inhibitor 3 (pdb code 6std). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 6std structure was solved by Z.WAWRZAK, T.SANDALOVA, J.J.STEFFENS, G.S.BASARAB, T.LUNDQVIST, Y.LINDQVIST, D.B.JORDAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-1.8 Space group I222 a (A) 80.680 b (A) 91.410 c (A) 161.020 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.5 Rfree (%) 22.4 Bromine Binding Sites: Bromine binding site 1 out of 3 in 6std Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 6std. 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: Phe53, A: Leu54, A: Val75, A: Gly165, A: Arg166, A: Phe169, A: Ms2601, conact list: Atom Atom Distance (A) Br CE2 A:Phe53 4.08 Br CD2 A:Phe53 4.97 Br CZ A:Phe53 4.84 Br CD2 A:Leu54 3.86 Br CG2 A:Val75 4.14 Br O A:Gly165 3.26 Br C A:Gly165 3.41 Br CA A:Gly165 3.97 Br N A:Arg166 3.79 Br CB A:Arg166 4.98 Br CG A:Arg166 4.57 Br CA A:Arg166 4.12 Br CB A:Phe169 4.41 Br CE2 A:Phe169 4.95 Br CD2 A:Phe169 4.03 Br CG A:Phe169 4.65 Br C1 A:Ms2601 1.87 Br BR1 A:Ms2601 0.00 Br C3B A:Ms2601 4.18 Br C2A A:Ms2601 2.85 Br C3A A:Ms2601 4.17 Br C4 A:Ms2601 4.71 Br C2B A:Ms2601 2.86 interactive model: Bromine binding site 2 out of 3 in 6std Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 6std. 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: Phe53, B: Leu54, B: Val75, B: Phe162, B: Gly165, B: Arg166, B: Phe169, B: Ms2600, conact list: Atom Atom Distance (A) Br CE2 B:Phe53 4.14 Br CZ B:Phe53 4.76 Br CD2 B:Leu54 4.13 Br CG2 B:Val75 4.06 Br CB B:Phe162 4.99 Br O B:Gly165 3.37 Br C B:Gly165 3.44 Br CA B:Gly165 3.98 Br N B:Arg166 3.78 Br CB B:Arg166 5.00 Br CG B:Arg166 4.66 Br CA B:Arg166 4.10 Br CB B:Phe169 4.33 Br CE2 B:Phe169 4.97 Br CD2 B:Phe169 4.04 Br CG B:Phe169 4.60 Br C1 B:Ms2600 1.86 Br BR1 B:Ms2600 0.00 Br C3B B:Ms2600 4.18 Br C2A B:Ms2600 2.82 Br C3A B:Ms2600 4.14 Br C4 B:Ms2600 4.69 Br C2B B:Ms2600 2.87 interactive model: Bromine binding site 3 out of 3 in 6std Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 6std. 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: C: Phe53, C: Leu54, C: Val75, C: Gly165, C: Arg166, C: Phe169, C: Ms2602, conact list: Atom Atom Distance (A) Br CE2 C:Phe53 4.18 Br CZ C:Phe53 4.86 Br CD2 C:Leu54 3.99 Br CG2 C:Val75 4.15 Br O C:Gly165 3.26 Br C C:Gly165 3.43 Br CA C:Gly165 4.06 Br N C:Arg166 3.77 Br CB C:Arg166 4.88 Br CG C:Arg166 4.47 Br CA C:Arg166 4.04 Br CB C:Phe169 4.23 Br CD2 C:Phe169 4.07 Br CG C:Phe169 4.55 Br C1 C:Ms2602 1.87 Br BR1 C:Ms2602 0.00 Br C3B C:Ms2602 4.18 Br C2A C:Ms2602 2.85 Br C3A C:Ms2602 4.16 Br C4 C:Ms2602 4.71 Br C2B C:Ms2602 2.85 interactive model: