Bromine in the structure of Crystal Structure of Leishmania Mexicana Glycerol-3-Phosphate Dehydrogenase With Inhibitor Bcp (pdb 1n1g)

The binding sites of Bromine atom in the structure of Crystal Structure of Leishmania Mexicana Glycerol-3-Phosphate Dehydrogenase With Inhibitor Bcp (pdb code 1n1g). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1n1g structure was solved by J.CHOE, W.G.HOL, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 18.5-2.5 Space group P41212 a (A) 70.421 b (A) 70.421 c (A) 210.908 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.6 Rfree (%) 23.1 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1n1g Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1n1g. 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: Arg336, A: Bcp401, A: Bcp402, conact list: Atom Atom Distance (A) Br CD A:Arg336 4.96 Br CZ A:Arg336 4.86 Br NE A:Arg336 4.30 Br NH2 A:Arg336 4.81 Br N1 A:Bcp401 2.69 Br C6 A:Bcp401 3.97 Br C5 A:Bcp401 4.58 Br N3 A:Bcp401 2.84 Br C4 A:Bcp401 4.07 Br BR A:Bcp401 0.00 Br C2 A:Bcp401 1.87 Br N1 A:Bcp402 4.99 Br C6 A:Bcp402 4.68 Br N9 A:Bcp402 3.43 Br C5 A:Bcp402 3.88 Br N3 A:Bcp402 4.02 Br N7 A:Bcp402 3.97 Br C4 A:Bcp402 3.53 Br C8 A:Bcp402 3.68 Br C2 A:Bcp402 4.71 interactive model: Bromine binding site 2 out of 4 in 1n1g Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1n1g. 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: Arg336, A: Leu339, A: Ala340, A: Bcp401, A: Bcp402, conact list: Atom Atom Distance (A) Br O A:Arg336 3.29 Br CB A:Arg336 4.14 Br CD A:Arg336 4.46 Br C A:Arg336 4.13 Br CG A:Arg336 3.74 Br CA A:Arg336 4.31 Br CB A:Leu339 4.36 Br CD1 A:Leu339 4.32 Br C A:Leu339 4.90 Br N A:Ala340 4.23 Br CB A:Ala340 4.05 Br CA A:Ala340 4.52 Br N9 A:Bcp401 4.00 Br C5 A:Bcp401 4.82 Br N3 A:Bcp401 4.27 Br C4 A:Bcp401 4.12 Br C8 A:Bcp401 4.61 Br N1 A:Bcp402 2.77 Br C6 A:Bcp402 4.06 Br C5 A:Bcp402 4.62 Br N3 A:Bcp402 2.83 Br C4 A:Bcp402 4.07 Br BR A:Bcp402 0.00 Br C2 A:Bcp402 1.89 interactive model: Bromine binding site 3 out of 4 in 1n1g Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1n1g. 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: Trp44, A: Ile93, A: Phe97, A: Phe101, A: Bcp403, A: Hoh586, A: Hoh600, conact list: Atom Atom Distance (A) Br CE3 A:Trp44 4.97 Br CZ3 A:Trp44 3.65 Br CH2 A:Trp44 3.69 Br CB A:Ile93 4.55 Br CD1 A:Ile93 4.29 Br CG2 A:Ile93 3.68 Br CG1 A:Ile93 4.16 Br O A:Phe97 4.63 Br CB A:Phe97 3.97 Br CD1 A:Phe97 4.89 Br CG A:Phe97 4.64 Br CB A:Phe101 4.54 Br CD1 A:Phe101 4.37 Br CG A:Phe101 4.84 Br N1 A:Bcp403 2.77 Br N1 A:Bcp403 2.35 Br C6 A:Bcp403 4.06 Br C6 A:Bcp403 3.69 Br C5 A:Bcp403 4.60 Br C5 A:Bcp403 4.49 Br N3 A:Bcp403 2.79 Br N3 A:Bcp403 3.09 Br C4 A:Bcp403 4.04 Br C4 A:Bcp403 4.19 Br BR A:Bcp403 0.00 Br BR A:Bcp403 0.85 Br CL A:Bcp403 4.91 Br C2 A:Bcp403 1.88 Br C2 A:Bcp403 1.89 Br O A:Hoh586 4.72 Br O A:Hoh600 4.28 interactive model: Bromine binding site 4 out of 4 in 1n1g Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1n1g. 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: Trp44, A: Met46, A: Ile93, A: Phe97, A: Phe101, A: Bcp403, A: Hoh600, A: Hoh780, conact list: Atom Atom Distance (A) Br CZ3 A:Trp44 3.96 Br CZ2 A:Trp44 4.93 Br CH2 A:Trp44 3.71 Br SD A:Met46 4.91 Br CD1 A:Ile93 4.65 Br CG2 A:Ile93 4.18 Br CG1 A:Ile93 4.75 Br O A:Phe97 4.33 Br CB A:Phe97 3.98 Br C A:Phe97 4.97 Br CG A:Phe97 4.69 Br CB A:Phe101 4.13 Br CD1 A:Phe101 4.07 Br CG A:Phe101 4.54 Br CA A:Phe101 4.86 Br N1 A:Bcp403 2.43 Br N1 A:Bcp403 2.78 Br C6 A:Bcp403 3.77 Br C6 A:Bcp403 4.07 Br C5 A:Bcp403 4.57 Br C5 A:Bcp403 4.60 Br N3 A:Bcp403 3.17 Br N3 A:Bcp403 2.79 Br C4 A:Bcp403 4.28 Br C4 A:Bcp403 4.04 Br BR A:Bcp403 0.85 Br BR A:Bcp403 0.00 Br CL A:Bcp403 4.96 Br C2 A:Bcp403 1.98 Br C2 A:Bcp403 1.88 Br O A:Hoh600 3.63 Br O A:Hoh780 4.47 interactive model: