Bromine in the structure of Protein Kinase CK2 in Complex With Tetrabromobenzoimidazole Derivatives K17, K22 and K32 (pdb 2oxx)

The binding sites of Bromine atom in the structure of Protein Kinase CK2 in Complex With Tetrabromobenzoimidazole Derivatives K17, K22 and K32 (pdb code 2oxx). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2oxx structure was solved by R.BATTISTUTTA, G.ZANOTTI, L.CENDRON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 68.8-2.3 Space group C121 a (A) 141.348 b (A) 60.524 c (A) 45.492 alpha (°) 90.00 beta (°) 102.82 gamma (°) 90.00 Rfactor (%) 21.4 Rfree (%) 27 Bromine Binding Sites: Bromine binding site 1 out of 4 in 2oxx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2oxx. 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: Ile66, A: Val95, A: Phe113, A: Ile174, A: K22501, A: Hoh502, A: Hoh620, conact list: Atom Atom Distance (A) Br CB A:Ile66 4.78 Br CG2 A:Ile66 3.88 Br CG2 A:Val95 4.31 Br CB A:Phe113 4.61 Br CD1 A:Phe113 4.05 Br CD2 A:Phe113 4.91 Br CE1 A:Phe113 4.46 Br CG A:Phe113 4.31 Br CB A:Ile174 3.96 Br CD1 A:Ile174 3.98 Br CG2 A:Ile174 3.85 Br CG1 A:Ile174 4.55 Br BR1 A:K22501 0.00 Br C8 A:K22501 4.23 Br C2 A:K22501 2.74 Br C5 A:K22501 1.89 Br C7 A:K22501 2.96 Br C4 A:K22501 4.67 Br N14 A:K22501 3.55 Br C13 A:K22501 4.87 Br C3 A:K22501 4.04 Br BR2 A:K22501 3.14 Br O A:Hoh502 3.34 Br O A:Hoh620 3.75 interactive model: Bromine binding site 2 out of 4 in 2oxx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2oxx. 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: Ile66, A: Val95, A: Phe113, A: Glu114, A: Tyr115, A: Val116, A: Met163, A: Ile174, A: K22501, conact list: Atom Atom Distance (A) Br CB A:Ile66 3.98 Br CD1 A:Ile66 4.50 Br CG2 A:Ile66 4.04 Br CG1 A:Ile66 3.57 Br CG2 A:Val95 4.32 Br CB A:Phe113 4.73 Br O A:Glu114 3.73 Br C A:Glu114 4.92 Br C A:Tyr115 4.99 Br N A:Val116 4.38 Br CB A:Val116 4.24 Br CG2 A:Val116 4.00 Br CA A:Val116 4.89 Br CG A:Met163 4.40 Br CG2 A:Ile174 4.26 Br BR1 A:K22501 3.14 Br C8 A:K22501 4.71 Br C2 A:K22501 1.91 Br BR3 A:K22501 3.23 Br C5 A:K22501 2.89 Br C7 A:K22501 4.21 Br C4 A:K22501 4.18 Br C3 A:K22501 2.87 Br BR2 A:K22501 0.00 interactive model: Bromine binding site 3 out of 4 in 2oxx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2oxx. 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: Val45, A: Val116, A: Asn118, A: Met163, A: K22501, A: Hoh599, conact list: Atom Atom Distance (A) Br O A:Val45 3.96 Br CB A:Val45 4.00 Br CG2 A:Val45 3.92 Br C A:Val45 4.67 Br CG1 A:Val45 4.92 Br O A:Val116 4.99 Br CB A:Asn118 4.11 Br ND2 A:Asn118 4.22 Br CG A:Asn118 4.63 Br CE A:Met163 4.98 Br SD A:Met163 3.78 Br C8 A:K22501 2.87 Br C2 A:K22501 4.18 Br BR3 A:K22501 3.18 Br C5 A:K22501 4.69 Br N6 A:K22501 3.26 Br BR4 A:K22501 0.00 Br C7 A:K22501 4.18 Br C4 A:K22501 1.90 Br C13 A:K22501 4.58 Br C3 A:K22501 2.86 Br O A:Hoh599 5.00 interactive model: Bromine binding site 4 out of 4 in 2oxx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2oxx. 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: Ile66, A: Val116, A: Asn117, A: Asn118, A: Met163, A: K22501, conact list: Atom Atom Distance (A) Br CD1 A:Ile66 3.81 Br CG1 A:Ile66 3.96 Br O A:Val116 2.72 Br N A:Val116 3.95 Br CB A:Val116 3.79 Br CG2 A:Val116 4.71 Br C A:Val116 3.67 Br CG1 A:Val116 4.70 Br CA A:Val116 3.99 Br N A:Asn117 4.87 Br N A:Asn118 4.52 Br CB A:Asn118 4.10 Br CA A:Asn118 4.99 Br CB A:Met163 4.75 Br CG A:Met163 4.19 Br SD A:Met163 3.99 Br C8 A:K22501 4.04 Br C2 A:K22501 2.78 Br BR3 A:K22501 0.00 Br C5 A:K22501 4.06 Br BR4 A:K22501 3.18 Br C7 A:K22501 4.57 Br C4 A:K22501 2.75 Br C3 A:K22501 1.85 Br BR2 A:K22501 3.23 interactive model: