Bromine in the structure of Crystal Structure of Thymidylate Synthase Complementing Protein (TM0449) From Thermotoga Maritima With Fad and Brdump At 2.3 A Resolution (pdb 1o27)

The binding sites of Bromine atom in the structure of Crystal Structure of Thymidylate Synthase Complementing Protein (TM0449) From Thermotoga Maritima With Fad and Brdump At 2.3 A Resolution (pdb code 1o27). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1o27 structure was solved by I.I.MATHEWS, A.M.DEACON, J.M.CANAVES, D.MCMULLAN, S.A.LESLEY, S.AGARWALLA, P.KUHN, JOINT CENTER FOR STRUCTURAL GENOMICS(JCSG), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.3 Space group P212121 a (A) 54.349 b (A) 116.428 c (A) 140.557 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.8 Rfree (%) 23 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1o27 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1o27. 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: Ser88, A: Arg90, A: Tyr91, A: Bru603, D: Fad600, conact list: Atom Atom Distance (A) Br CB A:Ser88 4.04 Br OG A:Ser88 3.24 Br CB A:Arg90 3.97 Br CD A:Arg90 3.69 Br CZ A:Arg90 4.57 Br CG A:Arg90 4.16 Br NE A:Arg90 4.50 Br NH1 A:Arg90 3.86 Br CE2 A:Tyr91 4.01 Br CD1 A:Tyr91 4.16 Br CD2 A:Tyr91 4.42 Br CZ A:Tyr91 3.63 Br CE1 A:Tyr91 3.71 Br CG A:Tyr91 4.51 Br OH A:Tyr91 3.95 Br N3 A:Bru603 4.19 Br C2 A:Bru603 4.85 Br C6 A:Bru603 2.91 Br N1 A:Bru603 4.29 Br C5 A:Bru603 1.92 Br P A:Bru603 4.69 Br C4 A:Bru603 2.88 Br OP2 A:Bru603 3.52 Br BR A:Bru603 0.00 Br O5' A:Bru603 4.92 Br O4 A:Bru603 3.09 Br N5 D:Fad600 3.30 Br C6 D:Fad600 3.83 Br C4X D:Fad600 3.99 Br C9A D:Fad600 4.79 Br C4 D:Fad600 4.38 Br C10 D:Fad600 4.96 Br O4 D:Fad600 4.20 Br C5X D:Fad600 3.74 Br C7 D:Fad600 4.90 interactive model: Bromine binding site 2 out of 4 in 1o27 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1o27. 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: B: Ser88, B: Arg90, B: Tyr91, B: Bru608, C: Fad605, conact list: Atom Atom Distance (A) Br CB B:Ser88 4.10 Br OG B:Ser88 3.28 Br CB B:Arg90 4.08 Br CD B:Arg90 3.67 Br CZ B:Arg90 4.60 Br CG B:Arg90 4.19 Br NE B:Arg90 4.51 Br NH1 B:Arg90 3.87 Br CE2 B:Tyr91 4.06 Br CD1 B:Tyr91 4.14 Br CD2 B:Tyr91 4.49 Br CZ B:Tyr91 3.62 Br CE1 B:Tyr91 3.67 Br CG B:Tyr91 4.55 Br OH B:Tyr91 3.90 Br N3 B:Bru608 4.18 Br C2 B:Bru608 4.84 Br C6 B:Bru608 2.90 Br N1 B:Bru608 4.28 Br C5 B:Bru608 1.91 Br P B:Bru608 4.79 Br C4 B:Bru608 2.86 Br OP2 B:Bru608 3.69 Br BR B:Bru608 0.00 Br O5' B:Bru608 4.94 Br O4 B:Bru608 3.08 Br N5 C:Fad605 3.32 Br C6 C:Fad605 3.85 Br C4X C:Fad605 4.02 Br C9A C:Fad605 4.85 Br C4 C:Fad605 4.40 Br O4 C:Fad605 4.20 Br C5X C:Fad605 3.78 Br C7 C:Fad605 4.92 interactive model: Bromine binding site 3 out of 4 in 1o27 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1o27. 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: Ser88, C: Arg90, C: Tyr91, B: Fad610, C: Bru613, conact list: Atom Atom Distance (A) Br CB C:Ser88 3.92 Br OG C:Ser88 3.21 Br CB C:Arg90 4.12 Br CD C:Arg90 3.49 Br CZ C:Arg90 4.48 Br CG C:Arg90 4.07 Br NE C:Arg90 4.37 Br NH1 C:Arg90 3.76 Br CE2 C:Tyr91 4.47 Br CD1 C:Tyr91 4.09 Br CD2 C:Tyr91 4.79 Br CZ C:Tyr91 3.92 Br CE1 C:Tyr91 3.70 Br CG C:Tyr91 4.63 Br OH C:Tyr91 4.28 Br N5 B:Fad610 3.41 Br C6 B:Fad610 3.84 Br C4X B:Fad610 4.14 Br C9A B:Fad610 4.89 Br C4 B:Fad610 4.54 Br O4 B:Fad610 4.34 Br C5X B:Fad610 3.81 Br C7 B:Fad610 4.89 Br N3 C:Bru613 4.21 Br C2 C:Bru613 4.87 Br C6 C:Bru613 2.92 Br N1 C:Bru613 4.30 Br C5 C:Bru613 1.93 Br P C:Bru613 4.70 Br C4 C:Bru613 2.90 Br OP2 C:Bru613 3.53 Br BR C:Bru613 0.00 Br O5' C:Bru613 4.93 Br O4 C:Bru613 3.13 interactive model: Bromine binding site 4 out of 4 in 1o27 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1o27. 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: D: Ser88, D: Arg90, D: Tyr91, A: Fad615, D: Bru618, conact list: Atom Atom Distance (A) Br CB D:Ser88 3.92 Br OG D:Ser88 3.14 Br CB D:Arg90 4.97 Br CD D:Arg90 3.57 Br CZ D:Arg90 4.40 Br CG D:Arg90 3.48 Br NE D:Arg90 4.43 Br NH1 D:Arg90 3.47 Br CE2 D:Tyr91 3.99 Br CD1 D:Tyr91 4.43 Br CD2 D:Tyr91 4.36 Br CZ D:Tyr91 3.83 Br CE1 D:Tyr91 4.07 Br CG D:Tyr91 4.58 Br OH D:Tyr91 4.18 Br N5 A:Fad615 3.40 Br C6 A:Fad615 3.94 Br C4X A:Fad615 4.06 Br C9A A:Fad615 4.82 Br C4 A:Fad615 4.50 Br C10 A:Fad615 5.00 Br O4 A:Fad615 4.38 Br C5X A:Fad615 3.81 Br C7 A:Fad615 4.99 Br N3 D:Bru618 4.19 Br C2 D:Bru618 4.85 Br C6 D:Bru618 2.90 Br N1 D:Bru618 4.28 Br C5 D:Bru618 1.91 Br P D:Bru618 4.70 Br C4 D:Bru618 2.88 Br OP2 D:Bru618 3.51 Br BR D:Bru618 0.00 Br O5' D:Bru618 4.91 Br O4 D:Bru618 3.10 interactive model: