Bromine in the structure of Crystal Structure of The BCL6 Btb Domain Complexed With the Small Molecule Inhibitor 79-6 (pdb 3lbz)

The binding sites of Bromine atom in the structure of Crystal Structure of The BCL6 Btb Domain Complexed With the Small Molecule Inhibitor 79-6 (pdb code 3lbz). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3lbz structure was solved by A.F.GHETU, G.G.PRIVE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 46.2-2.3 Space group C121 a (A) 101.712 b (A) 38.611 c (A) 78.817 alpha (°) 90.00 beta (°) 114.70 gamma (°) 90.00 Rfactor (%) 21.3 Rfree (%) 26.9 Bromine Binding Sites: Bromine binding site 1 out of 5 in 3lbz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3lbz. 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: Ile9, B: Phe124, A: Z88200, B: Z88200, conact list: Atom Atom Distance (A) Br CD1 A:Ile9 4.75 Br CG1 A:Ile9 4.53 Br CD1 B:Phe124 4.79 Br CE1 B:Phe124 4.57 Br CAL A:Z88200 1.94 Br BRAE A:Z88200 0.00 Br CAI A:Z88200 4.18 Br CAH A:Z88200 4.25 Br CAF A:Z88200 2.97 Br CAG A:Z88200 2.86 Br CAM A:Z88200 4.73 Br BRAE B:Z88200 4.34 Br CAG B:Z88200 4.68 interactive model: Bromine binding site 2 out of 5 in 3lbz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3lbz. 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: Asn21, A: Arg24, A: Leu25, A: Arg28, A: Ile30, B: Tyr58, A: Z89201, conact list: Atom Atom Distance (A) Br O A:Asn21 4.86 Br O A:Arg24 4.13 Br CB A:Arg24 3.69 Br CZ A:Arg24 4.83 Br C A:Arg24 3.91 Br CG A:Arg24 4.97 Br NE A:Arg24 4.55 Br NH2 A:Arg24 4.85 Br CA A:Arg24 4.47 Br N A:Leu25 3.89 Br CD2 A:Leu25 3.98 Br CG A:Leu25 4.64 Br CA A:Leu25 4.39 Br CD A:Arg28 3.59 Br CZ A:Arg28 3.61 Br CG A:Arg28 4.96 Br NE A:Arg28 3.81 Br NH2 A:Arg28 4.57 Br NH1 A:Arg28 3.07 Br CD1 A:Ile30 4.64 Br CD1 B:Tyr58 4.51 Br CZ B:Tyr58 4.04 Br CE1 B:Tyr58 3.56 Br OH B:Tyr58 3.84 Br OAZ A:Z89201 4.17 Br CAD A:Z89201 1.92 Br CAC A:Z89201 2.93 Br BRAE A:Z89201 0.00 Br CAB A:Z89201 4.24 Br CAF A:Z89201 2.87 Br CAG A:Z89201 4.18 Br CAA A:Z89201 4.77 interactive model: Bromine binding site 3 out of 5 in 3lbz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3lbz. 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: Tyr58, B: Asn21, B: Arg24, B: Leu25, B: Arg28, B: Ile30, A: Z89202, conact list: Atom Atom Distance (A) Br CD1 A:Tyr58 4.63 Br CZ A:Tyr58 4.15 Br CE1 A:Tyr58 3.69 Br OH A:Tyr58 4.09 Br O B:Asn21 4.83 Br O B:Arg24 4.34 Br CB B:Arg24 3.63 Br CD B:Arg24 4.89 Br CZ B:Arg24 4.79 Br C B:Arg24 4.08 Br CG B:Arg24 4.82 Br NE B:Arg24 4.49 Br CA B:Arg24 4.54 Br N B:Leu25 4.03 Br CD2 B:Leu25 3.92 Br CG B:Leu25 4.76 Br CA B:Leu25 4.53 Br CD B:Arg28 4.25 Br CZ B:Arg28 3.94 Br NE B:Arg28 4.24 Br NH2 B:Arg28 4.67 Br NH1 B:Arg28 3.53 Br CD1 B:Ile30 4.86 Br OAZ A:Z89202 4.00 Br CAD A:Z89202 1.89 Br CAC A:Z89202 2.86 Br BRAE A:Z89202 0.00 Br CAB A:Z89202 4.16 Br CAF A:Z89202 2.84 Br CAG A:Z89202 4.16 Br CAA A:Z89202 4.73 interactive model: Bromine binding site 4 out of 5 in 3lbz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3lbz. 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: Lys123, B: Phe124, B: Ala127, A: Z88200, B: Z88200, conact list: Atom Atom Distance (A) Br O B:Lys123 4.33 Br C B:Lys123 4.51 Br N B:Phe124 4.34 Br CB B:Phe124 4.46 Br CD1 B:Phe124 4.31 Br CG B:Phe124 4.75 Br CA B:Phe124 3.95 Br CB B:Ala127 3.90 Br BRAE A:Z88200 4.34 Br CAG A:Z88200 4.71 Br CAL B:Z88200 1.91 Br BRAE B:Z88200 0.00 Br CAI B:Z88200 4.12 Br CAH B:Z88200 4.19 Br CAF B:Z88200 2.93 Br CAG B:Z88200 2.81 Br CAM B:Z88200 4.65 interactive model: Bromine binding site 5 out of 5 in 3lbz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3lbz. 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: Pro76, B: Z89203, conact list: Atom Atom Distance (A) Br CD B:Pro76 4.15 Br CG B:Pro76 4.49 Br OAZ B:Z89203 4.74 Br CAD B:Z89203 1.92 Br CAC B:Z89203 2.87 Br BRAE B:Z89203 0.00 Br CAB B:Z89203 4.17 Br CAF B:Z89203 2.91 Br CAG B:Z89203 4.21 Br CAA B:Z89203 4.72 interactive model: