Bromine in the structure of Crystal Structure of Protein Kinase CK2 in Complex With Tbb- Derivatives Inhibitors (pdb 1zoe)

The binding sites of Bromine atom in the structure of Crystal Structure of Protein Kinase CK2 in Complex With Tbb- Derivatives Inhibitors (pdb code 1zoe). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1zoe structure was solved by R.BATTISTUTTA, M.MAZZORANA, S.SARNO, Z.KAZIMIERCZUK, G.ZANOTTI, L.A.PINNA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 31.5-1.8 Space group C121 a (A) 143.454 b (A) 60.781 c (A) 45.938 alpha (°) 90.00 beta (°) 103.44 gamma (°) 90.00 Rfactor (%) 21.1 Rfree (%) 27.7 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1zoe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1zoe. 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: K25501, conact list: Atom Atom Distance (A) Br CB A:Ile66 4.20 Br CD1 A:Ile66 4.50 Br CG2 A:Ile66 4.38 Br CG1 A:Ile66 3.67 Br CG2 A:Val95 4.07 Br CB A:Phe113 4.72 Br O A:Glu114 3.43 Br C A:Glu114 4.54 Br C A:Tyr115 4.93 Br CA A:Tyr115 4.94 Br N A:Val116 4.53 Br CB A:Val116 4.31 Br CG2 A:Val116 3.87 Br CG A:Met163 4.58 Br CG2 A:Ile174 4.38 Br BR11 A:K25501 3.38 Br BR1 A:K25501 0.00 Br C8 A:K25501 4.66 Br BR9 A:K25501 3.33 Br C2 A:K25501 1.90 Br C5 A:K25501 2.87 Br C7 A:K25501 4.20 Br C4 A:K25501 4.17 Br C3 A:K25501 2.86 interactive model: Bromine binding site 2 out of 4 in 1zoe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1zoe. 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: Asn118, A: Met163, A: K25501, A: Dms701, conact list: Atom Atom Distance (A) Br CD1 A:Ile66 3.73 Br CG1 A:Ile66 4.07 Br O A:Val116 3.24 Br N A:Val116 4.14 Br CB A:Val116 3.81 Br CG2 A:Val116 4.58 Br C A:Val116 4.13 Br CG1 A:Val116 4.71 Br CA A:Val116 4.25 Br N A:Asn118 4.95 Br CB A:Asn118 4.49 Br CB A:Met163 4.67 Br CG A:Met163 4.05 Br SD A:Met163 3.93 Br BR10 A:K25501 3.41 Br BR1 A:K25501 3.33 Br C8 A:K25501 4.17 Br BR9 A:K25501 0.00 Br C2 A:K25501 2.91 Br C5 A:K25501 4.23 Br C7 A:K25501 4.75 Br C4 A:K25501 2.86 Br C3 A:K25501 1.92 Br S A:Dms701 4.06 Br O A:Dms701 4.42 Br C2 A:Dms701 3.84 interactive model: Bromine binding site 3 out of 4 in 1zoe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1zoe. 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: Val53, A: Asn118, A: Met163, A: K25501, A: Dms701, A: Hoh1018, A: Hoh1048, A: Hoh1209, conact list: Atom Atom Distance (A) Br O A:Val45 4.35 Br CB A:Val45 4.60 Br CG2 A:Val45 4.30 Br C A:Val45 4.73 Br CG1 A:Val53 4.98 Br ND2 A:Asn118 4.97 Br CE A:Met163 4.76 Br CG A:Met163 4.97 Br SD A:Met163 3.74 Br BR10 A:K25501 0.00 Br C8 A:K25501 2.83 Br BR9 A:K25501 3.41 Br C2 A:K25501 4.24 Br C5 A:K25501 4.74 Br N6 A:K25501 3.22 Br C7 A:K25501 4.17 Br C4 A:K25501 1.91 Br N14 A:K25501 5.00 Br C13 A:K25501 4.55 Br C3 A:K25501 2.94 Br S A:Dms701 4.25 Br O A:Dms701 3.39 Br C2 A:Dms701 4.49 Br O A:Hoh1018 3.37 Br O A:Hoh1048 3.41 Br O A:Hoh1209 3.39 interactive model: Bromine binding site 4 out of 4 in 1zoe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1zoe. 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: Cl601, A: K25501, A: Hoh1344, conact list: Atom Atom Distance (A) Br CB A:Ile66 4.93 Br CG2 A:Ile66 4.25 Br CB A:Val95 5.00 Br CG2 A:Val95 4.06 Br CG1 A:Val95 4.98 Br CB A:Phe113 4.09 Br CE2 A:Phe113 3.96 Br CD1 A:Phe113 4.36 Br CD2 A:Phe113 3.49 Br CZ A:Phe113 4.56 Br CE1 A:Phe113 4.74 Br CG A:Phe113 3.74 Br CB A:Ile174 4.18 Br CD1 A:Ile174 4.56 Br CG2 A:Ile174 3.97 Br CG1 A:Ile174 4.99 Br CL A:Cl601 3.69 Br BR11 A:K25501 0.00 Br BR1 A:K25501 3.38 Br C8 A:K25501 4.14 Br C2 A:K25501 2.89 Br C5 A:K25501 1.90 Br C7 A:K25501 2.85 Br C4 A:K25501 4.72 Br N14 A:K25501 3.31 Br C13 A:K25501 4.63 Br C3 A:K25501 4.21 Br O A:Hoh1344 2.87 interactive model: