Bromine in the structure of Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89 (pdb 3vqh)

The binding sites of Bromine atom in the structure of Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89 (pdb code 3vqh). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3vqh structure was solved by A.PFLUG, K.A.JOHNSON, R.A.ENGH, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 33.4-1.9 Space group P212121 a (A) 72.730 b (A) 75.180 c (A) 80.330 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19 Rfree (%) 23.4 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3vqh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3vqh. 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: Gly52, A: Ser53, A: Phe54, A: Gly55, A: Lys72, A: Leu74, A: Iqb401, conact list: Atom Atom Distance (A) Br O A:Gly52 4.80 Br N A:Gly52 4.55 Br C A:Gly52 4.18 Br CA A:Gly52 3.97 Br N A:Ser53 4.23 Br C A:Ser53 5.00 Br N A:Phe54 3.94 Br CB A:Phe54 4.87 Br CE2 A:Phe54 4.46 Br CD1 A:Phe54 3.36 Br CD2 A:Phe54 4.54 Br CZ A:Phe54 3.86 Br C A:Phe54 4.30 Br CE1 A:Phe54 3.26 Br CG A:Phe54 4.05 Br CA A:Phe54 4.50 Br O A:Gly55 4.69 Br N A:Gly55 3.91 Br C A:Gly55 4.67 Br CA A:Gly55 4.56 Br CE A:Lys72 4.23 Br NZ A:Lys72 4.81 Br CD2 A:Leu74 3.94 Br C6B A:Iqb401 4.18 Br C6B A:Iqb401 4.63 Br C3B A:Iqb401 2.87 Br C3B A:Iqb401 2.20 Br C1' A:Iqb401 4.70 Br C1' A:Iqb401 4.50 Br C2B A:Iqb401 4.18 Br C2B A:Iqb401 3.45 Br BR4' A:Iqb401 0.00 Br BR4' A:Iqb401 2.36 Br C4' A:Iqb401 1.91 Br C4' A:Iqb401 2.48 Br C5B A:Iqb401 2.88 Br C5B A:Iqb401 3.80 interactive model: Bromine binding site 2 out of 2 in 3vqh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3vqh. 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: Gly52, A: Phe54, A: Gly55, A: Arg56, A: Lys72, A: Ile73, A: Leu74, A: Iqb401, conact list: Atom Atom Distance (A) Br N A:Gly52 4.74 Br CA A:Gly52 4.88 Br O A:Phe54 4.65 Br CD1 A:Phe54 4.52 Br C A:Phe54 4.22 Br CE1 A:Phe54 4.75 Br O A:Gly55 3.69 Br N A:Gly55 3.49 Br C A:Gly55 3.19 Br CA A:Gly55 3.32 Br O A:Arg56 4.20 Br N A:Arg56 3.33 Br C A:Arg56 4.33 Br CA A:Arg56 4.13 Br CE A:Lys72 3.82 Br CD A:Lys72 4.36 Br CG A:Lys72 3.91 Br NZ A:Lys72 4.99 Br O A:Ile73 3.83 Br N A:Ile73 4.99 Br C A:Ile73 4.61 Br CD2 A:Leu74 2.96 Br CG A:Leu74 4.44 Br CA A:Leu74 4.90 Br C6B A:Iqb401 3.50 Br C6B A:Iqb401 4.15 Br C3B A:Iqb401 3.95 Br C3B A:Iqb401 2.88 Br C1' A:Iqb401 4.62 Br C1' A:Iqb401 4.70 Br C2B A:Iqb401 4.79 Br C2B A:Iqb401 4.19 Br BR4' A:Iqb401 2.36 Br BR4' A:Iqb401 0.00 Br C4' A:Iqb401 2.56 Br C4' A:Iqb401 1.90 Br C5B A:Iqb401 2.21 Br C5B A:Iqb401 2.85 interactive model: