Bromine in the structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed With Compound 1 (pdb 2glp)

The binding sites of Bromine atom in the structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed With Compound 1 (pdb code 2glp). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2glp structure was solved by L.ZHANG, W.LIU, X.SHEN, H.JIANG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-2.4 Space group P212121 a (A) 74.003 b (A) 100.578 c (A) 186.472 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.9 Rfree (%) 23.5 Bromine Binding Sites: Bromine binding site 1 out of 4 in 2glp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2glp. 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: Phe59, A: Lys62, B: Pro22, B: Arg158, A: Bde3001, A: Hoh3039, conact list: Atom Atom Distance (A) Br CB A:Phe59 3.56 Br CE2 A:Phe59 4.83 Br CD1 A:Phe59 3.93 Br CD2 A:Phe59 4.13 Br CE1 A:Phe59 4.66 Br CG A:Phe59 3.62 Br CB A:Lys62 4.25 Br CG A:Lys62 4.78 Br CB B:Pro22 3.96 Br CG B:Pro22 4.45 Br CD B:Arg158 4.77 Br CZ B:Arg158 4.49 Br NE B:Arg158 4.65 Br NH2 B:Arg158 4.36 Br CAL A:Bde3001 2.90 Br OAS A:Bde3001 2.96 Br CAK A:Bde3001 4.19 Br CAM A:Bde3001 1.90 Br CAO A:Bde3001 4.12 Br BRAT A:Bde3001 0.00 Br CAN A:Bde3001 2.80 Br CAP A:Bde3001 4.67 Br O A:Hoh3039 3.40 interactive model: Bromine binding site 2 out of 4 in 2glp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2glp. 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: Lys62, B: Arg158, B: Glu159, A: Bde3001, conact list: Atom Atom Distance (A) Br CE A:Lys62 4.31 Br CD A:Lys62 4.85 Br CG A:Lys62 4.38 Br NZ A:Lys62 4.66 Br CB B:Arg158 4.50 Br C B:Arg158 4.04 Br CA B:Arg158 4.24 Br O B:Glu159 3.94 Br N B:Glu159 3.00 Br OE1 B:Glu159 4.84 Br CB B:Glu159 4.99 Br CD B:Glu159 4.90 Br C B:Glu159 3.86 Br CA B:Glu159 3.52 Br OXT B:Glu159 4.59 Br CAL A:Bde3001 4.69 Br OAQ A:Bde3001 3.05 Br BRAR A:Bde3001 0.00 Br OAS A:Bde3001 3.04 Br CAK A:Bde3001 4.17 Br CAM A:Bde3001 4.15 Br CAO A:Bde3001 1.89 Br CAN A:Bde3001 2.85 Br CAP A:Bde3001 2.86 interactive model: Bromine binding site 3 out of 4 in 2glp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2glp. 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: C: Ile98, C: Tyr100, D: Phe59, D: Ile64, C: Bde3002, C: Hoh3070, conact list: Atom Atom Distance (A) Br CD1 C:Ile98 4.66 Br CG2 C:Ile98 4.17 Br CE2 C:Tyr100 4.83 Br CD2 C:Tyr100 4.20 Br CE1 D:Phe59 4.74 Br CD1 D:Ile64 3.36 Br CG1 D:Ile64 4.80 Br CAL C:Bde3002 2.86 Br OAS C:Bde3002 3.06 Br CAK C:Bde3002 4.16 Br CAM C:Bde3002 1.89 Br CAO C:Bde3002 4.15 Br BRAT C:Bde3002 0.00 Br CAN C:Bde3002 2.85 Br CAP C:Bde3002 4.67 Br O C:Hoh3070 4.69 interactive model: Bromine binding site 4 out of 4 in 2glp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2glp. 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: C: Pro22, C: Ile98, C: Arg158, D: Phe59, D: Lys62, C: Bde3002, C: Hoh3070, D: Hoh1035, conact list: Atom Atom Distance (A) Br CB C:Pro22 4.08 Br CG C:Pro22 4.39 Br CG1 C:Ile98 4.99 Br CD C:Arg158 4.04 Br CZ C:Arg158 3.80 Br CG C:Arg158 4.61 Br NE C:Arg158 3.74 Br NH2 C:Arg158 4.28 Br NH1 C:Arg158 4.07 Br CB D:Phe59 4.15 Br CE2 D:Phe59 4.95 Br CD1 D:Phe59 4.06 Br CD2 D:Phe59 4.42 Br CE1 D:Phe59 4.63 Br CG D:Phe59 3.95 Br CD D:Lys62 4.98 Br CAL C:Bde3002 4.64 Br OAQ C:Bde3002 3.06 Br BRAR C:Bde3002 0.00 Br OAS C:Bde3002 3.03 Br CAK C:Bde3002 4.14 Br CAM C:Bde3002 4.12 Br CAO C:Bde3002 1.89 Br CAN C:Bde3002 2.83 Br CAP C:Bde3002 2.85 Br O C:Hoh3070 4.90 Br O D:Hoh1035 4.37 interactive model: