Bromine in the structure of Initial Crystal Structural Analysis of A Probable Kinase From Leishmania Major Friedlin (pdb 1y63)

The binding sites of Bromine atom in the structure of Initial Crystal Structural Analysis of A Probable Kinase From Leishmania Major Friedlin (pdb code 1y63). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1y63 structure was solved by M.A.ROBIEN, W.G.J.HOL, STRUCTURAL GENOMICS OF PATHOGENIC PROTOZOACONSORTIUM (SGPP), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 38.0-1.7 Space group P4212 a (A) 107.116 b (A) 107.116 c (A) 35.216 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.5 Rfree (%) 19.6 Bromine Binding Sites: Bromine binding site 1 out of 5 in 1y63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1y63. 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: Lys23, A: Gly43, A: Asp89, A: Tyr90, A: His91, A: Mn302, A: Hoh1001, A: Hoh1005, A: Hoh1010, A: Hoh1013, A: Hoh1014, A: Hoh1106, A: Hoh1149, conact list: Atom Atom Distance (A) Br CE A:Lys23 4.11 Br NZ A:Lys23 4.80 Br N A:Gly43 4.54 Br CA A:Gly43 4.60 Br O A:Asp89 4.66 Br OD1 A:Asp89 4.66 Br N A:Tyr90 4.76 Br CB A:Tyr90 4.80 Br CD1 A:Tyr90 3.65 Br C A:Tyr90 4.11 Br CE1 A:Tyr90 4.21 Br CG A:Tyr90 4.57 Br CA A:Tyr90 3.89 Br N A:His91 3.49 Br CB A:His91 4.08 Br ND1 A:His91 3.39 Br CE1 A:His91 4.37 Br CG A:His91 4.13 Br CA A:His91 4.37 Br MN A:Mn302 4.89 Br O A:Hoh1001 3.04 Br O A:Hoh1005 3.28 Br O A:Hoh1010 3.19 Br O A:Hoh1013 4.44 Br O A:Hoh1014 4.69 Br O A:Hoh1106 4.71 Br O A:Hoh1149 4.35 interactive model: Bromine binding site 2 out of 5 in 1y63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1y63. 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: Asp159, A: Thr160, A: Leu161, A: Adp301, A: Hoh1039, A: Hoh1085, conact list: Atom Atom Distance (A) Br O A:Asp159 4.94 Br CB A:Thr160 3.89 Br CG2 A:Thr160 4.52 Br C A:Thr160 3.98 Br CA A:Thr160 3.75 Br N A:Leu161 3.21 Br CB A:Leu161 3.86 Br CA A:Leu161 4.15 Br C2 A:Adp301 4.17 Br N1 A:Adp301 4.40 Br O A:Hoh1039 3.43 Br O A:Hoh1085 4.25 interactive model: Bromine binding site 3 out of 5 in 1y63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1y63. 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: Leu34, A: Asp35, A: Phe37, A: Arg172, A: Val175, A: Lys179, A: Hoh1082, A: Hoh1089, conact list: Atom Atom Distance (A) Br CB A:Leu34 3.70 Br CD1 A:Leu34 4.17 Br CD2 A:Leu34 4.18 Br C A:Leu34 4.38 Br CG A:Leu34 4.20 Br CA A:Leu34 4.11 Br O A:Asp35 4.67 Br N A:Asp35 3.65 Br CB A:Asp35 4.49 Br CA A:Asp35 4.60 Br CE1 A:Phe37 4.67 Br CG A:Arg172 4.21 Br NH1 A:Arg172 4.54 Br CA A:Arg172 4.99 Br CB A:Val175 4.77 Br CG1 A:Val175 4.21 Br CE A:Lys179 4.74 Br CD A:Lys179 4.98 Br NZ A:Lys179 4.37 Br O A:Hoh1082 2.97 Br O A:Hoh1089 2.89 interactive model: Bromine binding site 4 out of 5 in 1y63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1y63. 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: His39, A: Leu40, A: Glu41, A: Lys44, A: Leu45, A: Hoh1030, A: Hoh1031, A: Hoh1124, conact list: Atom Atom Distance (A) Br O A:His39 4.01 Br C A:His39 4.80 Br N A:Leu40 4.85 Br CB A:Leu40 4.87 Br C A:Leu40 4.05 Br CA A:Leu40 3.93 Br O A:Glu41 4.00 Br N A:Glu41 3.21 Br CB A:Glu41 4.00 Br C A:Glu41 4.34 Br CA A:Glu41 4.03 Br CB A:Lys44 4.93 Br CD2 A:Leu45 4.48 Br CG A:Leu45 4.72 Br O A:Hoh1030 4.75 Br O A:Hoh1031 3.83 Br O A:Hoh1124 3.52 interactive model: Bromine binding site 5 out of 5 in 1y63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 1y63. 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: Leu118, A: Tyr123, A: Ser124, A: Lys127, A: Arg128, A: Asn131, A: Mn355, conact list: Atom Atom Distance (A) Br O A:Leu118 4.41 Br CB A:Leu118 4.15 Br CD1 A:Leu118 4.69 Br CD2 A:Leu118 3.74 Br C A:Leu118 4.96 Br CG A:Leu118 4.38 Br CA A:Leu118 4.76 Br O A:Tyr123 4.77 Br N A:Tyr123 4.03 Br CB A:Tyr123 1.69 Br CE2 A:Tyr123 2.83 Br CD1 A:Tyr123 2.63 Br CD2 A:Tyr123 1.62 Br CZ A:Tyr123 3.57 Br C A:Tyr123 4.09 Br CE1 A:Tyr123 3.50 Br CG A:Tyr123 1.45 Br OH A:Tyr123 4.87 Br CA A:Tyr123 3.18 Br O A:Ser124 4.64 Br N A:Ser124 4.61 Br O A:Lys127 4.21 Br CB A:Lys127 4.11 Br C A:Lys127 3.95 Br CA A:Lys127 4.66 Br N A:Arg128 3.69 Br CB A:Arg128 4.25 Br CA A:Arg128 3.82 Br ND2 A:Asn131 3.66 Br CG A:Asn131 4.87 Br MN A:Mn355 4.86 interactive model: