Bromine in the structure of Crystal Structure of Nad Kinase 1 H223E Mutant From Listeria Monocytogenes in Complex With 5'-Amino-8-Bromo-5'-Deoxyadenosine (pdb 3v8r)

The binding sites of Bromine atom in the structure of Crystal Structure of Nad Kinase 1 H223E Mutant From Listeria Monocytogenes in Complex With 5'-Amino-8-Bromo-5'-Deoxyadenosine (pdb code 3v8r). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3v8r structure was solved by M.GELIN, G.PONCET-MONTANGE, L.ASSAIRI, L.MORELLATO, V.HUTEAU, L.DUGU, O.DUSSURGET, S.POCHET, G.LABESSE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 55.4-2.4 Space group I222 a (A) 62.718 b (A) 77.135 c (A) 118.358 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.5 Rfree (%) 26.4 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3v8r Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3v8r. 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: Asp45, A: Gly46, A: Leu49, A: Asn122, A: 5nb301, A: 5nb302, conact list: Atom Atom Distance (A) Br O A:Asp45 4.11 Br CB A:Asp45 3.84 Br C A:Asp45 3.87 Br CA A:Asp45 4.49 Br N A:Gly46 3.73 Br CA A:Gly46 3.97 Br CB A:Leu49 4.99 Br CD1 A:Leu49 3.48 Br CG A:Leu49 4.21 Br ND2 A:Asn122 4.05 Br N9 A:5nb301 2.80 Br BR8 A:5nb301 0.00 Br C8 A:5nb301 1.88 Br C5 A:5nb301 3.97 Br C1' A:5nb301 3.15 Br N7 A:5nb301 2.87 Br O4' A:5nb301 4.06 Br C4 A:5nb301 3.94 Br C2' A:5nb301 4.33 Br O2' A:5nb301 4.31 Br O3' A:5nb302 4.67 Br C5' A:5nb302 4.27 Br C4' A:5nb302 4.13 interactive model: Bromine binding site 2 out of 2 in 3v8r Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3v8r. 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: Tyr163, A: 5nb302, A: Hoh419, conact list: Atom Atom Distance (A) Br CE2 A:Tyr163 4.33 Br CD2 A:Tyr163 4.22 Br CG A:Tyr163 4.96 Br N9 A:5nb302 2.89 Br BR8 A:5nb302 0.00 Br C3' A:5nb302 3.76 Br C8 A:5nb302 1.89 Br C5 A:5nb302 3.98 Br C1' A:5nb302 3.40 Br N5' A:5nb302 3.54 Br N7 A:5nb302 2.84 Br O4' A:5nb302 3.27 Br C4 A:5nb302 3.99 Br C5' A:5nb302 4.40 Br C2' A:5nb302 3.62 Br C4' A:5nb302 4.02 Br O A:Hoh419 4.61 interactive model: