Bromine in the structure of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin (pdb 3lb2)

The binding sites of Bromine atom in the structure of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin (pdb code 3lb2). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3lb2 structure was solved by V.S.DE SERRANO, S.FRANZEN, M.K.THOMPSON, M.F.DAVIS, F.P.NICOLETTI, B.D.HOWES, G.SMULEVICH, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 35.0-1.1 Space group P212121 a (A) 58.007 b (A) 67.358 c (A) 69.420 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.8 Rfree (%) 18.3 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3lb2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3lb2. 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: Phe21, A: Phe24, A: Phe35, A: Val59, A: Phe60, A: Leu100, A: Hem139, A: Bml191, A: Hoh741, conact list: Atom Atom Distance (A) Br CD1 A:Phe21 3.99 Br CD1 A:Phe21 3.60 Br CZ A:Phe21 4.99 Br CZ A:Phe21 4.90 Br CE1 A:Phe21 4.07 Br CE1 A:Phe21 3.67 Br CG A:Phe21 4.86 Br CG A:Phe21 4.81 Br CE2 A:Phe24 4.99 Br CE2 A:Phe24 4.86 Br CD2 A:Phe24 4.87 Br CZ A:Phe35 4.62 Br CB A:Val59 4.86 Br CG2 A:Val59 4.77 Br CG1 A:Val59 3.96 Br CE2 A:Phe60 4.95 Br CD1 A:Leu100 4.49 Br CD2 A:Leu100 4.17 Br CG A:Leu100 4.95 Br NC A:Hem139 4.01 Br CHC A:Hem139 4.17 Br C4B A:Hem139 4.58 Br C4C A:Hem139 4.33 Br C1C A:Hem139 3.86 Br C2C A:Hem139 4.12 Br NB A:Hem139 4.82 Br FE A:Hem139 4.94 Br C3C A:Hem139 4.38 Br CMC A:Hem139 4.75 Br C6 A:Bml191 4.12 Br C5 A:Bml191 2.83 Br BR4 A:Bml191 0.00 Br C4 A:Bml191 1.88 Br C1 A:Bml191 4.62 Br C3 A:Bml191 2.84 Br C2 A:Bml191 4.13 Br O A:Hoh741 2.30 interactive model: Bromine binding site 2 out of 2 in 3lb2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3lb2. 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: Phe21, B: Phe35, B: Val59, B: Leu100, B: Hem139, B: Bml192, conact list: Atom Atom Distance (A) Br CD1 B:Phe21 3.85 Br CZ B:Phe21 4.84 Br CE1 B:Phe21 3.86 Br CG B:Phe21 4.84 Br CZ B:Phe35 4.90 Br CZ B:Phe35 4.80 Br CB B:Val59 4.89 Br CG2 B:Val59 4.84 Br CG1 B:Val59 3.99 Br CD1 B:Leu100 4.23 Br CD2 B:Leu100 3.96 Br CG B:Leu100 4.70 Br NC B:Hem139 4.09 Br CHC B:Hem139 4.03 Br C4B B:Hem139 4.47 Br C4C B:Hem139 4.44 Br C1C B:Hem139 3.80 Br C2C B:Hem139 4.02 Br NB B:Hem139 4.82 Br C3C B:Hem139 4.40 Br CMC B:Hem139 4.55 Br C6 B:Bml192 4.12 Br C5 B:Bml192 2.82 Br BR4 B:Bml192 0.00 Br C4 B:Bml192 1.88 Br C1 B:Bml192 4.62 Br C3 B:Bml192 2.84 Br C2 B:Bml192 4.13 interactive model: