Bromine in PDB 1t0s: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound, PDB code: 1t0s was solved by M.H.Sazinsky, J.Bard, A.Di Donato, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.47 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	183.242, 183.242, 67.671, 90.00, 90.00, 120.00
R / Rfree (%)	23.6 / 27.3

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound (pdb code 1t0s). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound, PDB code: 1t0s:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br503 b:87.4 occ:1.00 BR4 A:BML503 0.0 87.4 1.0 C4 A:BML503 1.9 80.6 1.0 C3 A:BML503 2.8 80.2 1.0 C5 A:BML503 2.9 79.5 1.0 CD1 A:PHE269 3.9 52.8 1.0 C6 A:BML503 4.1 77.7 1.0 CD1 A:LEU272 4.1 58.3 1.0 CZ A:PHE196 4.2 46.4 1.0 C2 A:BML503 4.2 78.3 1.0 NE2 A:GLN204 4.2 71.1 1.0 CE1 A:PHE269 4.3 52.9 1.0 CD2 A:LEU268 4.4 52.0 1.0 CE1 A:PHE196 4.4 46.0 1.0 CG A:LEU268 4.5 52.1 1.0 OE1 A:GLN204 4.6 70.2 1.0 CB A:LEU272 4.7 57.1 1.0 CA A:PHE269 4.7 53.1 1.0 C1 A:BML503 4.7 77.4 1.0 OG1 A:THR273 4.8 57.4 1.0 O A:LEU268 4.8 50.6 1.0 CD A:GLN204 4.9 69.3 1.0 CG A:PHE269 5.0 54.3 1.0

Bromine binding site 2 out of 6 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br504 b:81.4 occ:1.00 BR4 A:BML504 0.0 81.4 1.0 C4 A:BML504 1.8 75.7 1.0 C3 A:BML504 2.8 74.6 1.0 C5 A:BML504 2.9 74.6 1.0 CG2 A:THR273 3.8 56.9 1.0 O1 A:BML503 3.9 75.3 1.0 NE2 A:GLN204 4.0 71.1 1.0 C2 A:BML503 4.1 78.3 1.0 C6 A:BML504 4.1 72.9 1.0 OG1 A:THR273 4.2 57.4 1.0 C2 A:BML504 4.2 72.8 1.0 C1 A:BML503 4.3 77.4 1.0 CG A:GLN204 4.3 66.1 1.0 CD1 A:LEU208 4.4 52.2 1.0 CB A:THR273 4.4 57.2 1.0 CB A:LEU208 4.4 50.0 1.0 CA A:THR273 4.5 56.5 1.0 CD A:GLN204 4.6 69.3 1.0 CG2 A:ILE276 4.6 60.1 1.0 CD2 A:LEU208 4.6 51.4 1.0 C1 A:BML504 4.7 72.9 1.0 CG A:LEU208 4.7 51.5 1.0 CB A:ILE276 4.7 61.7 1.0 CG1 A:ILE276 4.8 62.0 1.0 O A:LEU272 4.8 59.1 1.0

Bromine binding site 3 out of 6 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br505 b:74.6 occ:1.00 BR4 A:BML505 0.0 74.6 1.0 C4 A:BML505 1.9 70.9 1.0 C3 A:BML505 2.8 70.6 1.0 C5 A:BML505 2.9 70.4 1.0 CG2 A:THR281 3.4 71.5 1.0 OD2 A:ASP211 3.7 62.2 1.0 CB A:ASP211 3.7 57.4 1.0 CG2 A:ILE276 3.8 60.1 1.0 CZ3 A:TRP89 4.0 48.5 1.0 C5 A:BML504 4.0 74.6 1.0 C6 A:BML504 4.1 72.9 1.0 C6 A:BML505 4.1 70.0 1.0 CG A:ASP211 4.2 59.7 1.0 C2 A:BML505 4.2 70.0 1.0 CE3 A:TRP89 4.4 48.9 1.0 CG2 A:THR92 4.7 44.8 1.0 C1 A:BML505 4.7 70.0 1.0 CB A:THR281 4.7 71.1 1.0 O A:ILE276 4.9 63.1 1.0 OG1 A:THR92 4.9 45.4 1.0 CD1 A:LEU208 5.0 52.2 1.0 CA A:ASP211 5.0 55.5 1.0

Bromine binding site 4 out of 6 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br506 b:79.7 occ:1.00 BR4 A:BML506 0.0 79.7 1.0 C4 A:BML506 1.9 75.5 1.0 C3 A:BML506 2.8 74.3 1.0 C5 A:BML506 2.9 74.2 1.0 CD2 A:LEU393 3.5 53.7 1.0 O A:THR392 4.0 51.1 1.0 NE1 A:TRP338 4.1 58.7 1.0 C6 A:BML506 4.1 73.0 1.0 CD1 A:TRP338 4.2 58.7 1.0 C2 A:BML506 4.2 73.3 1.0 CG A:LEU393 4.3 54.4 1.0 C A:THR392 4.5 52.5 1.0 CG2 A:THR341 4.5 50.0 1.0 CA A:LEU393 4.6 54.6 1.0 N A:LEU393 4.7 52.6 1.0 O A:HOH603 4.7 30.8 1.0 C1 A:BML506 4.7 73.3 1.0 CB A:LEU393 5.0 53.6 1.0

Bromine binding site 5 out of 6 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br331 b:45.0 occ:1.00 BR4 B:BML331 0.0 45.0 1.0 C4 B:BML331 1.9 35.2 1.0 C3 B:BML331 2.8 33.9 1.0 C5 B:BML331 2.9 33.6 1.0 OH B:TYR171 3.7 35.5 1.0 CZ B:TYR171 3.8 37.4 1.0 CD1 B:PHE101 3.8 40.7 1.0 SD A:MET3 3.8 22.9 1.0 CG A:MET3 3.9 31.9 1.0 CB B:PHE101 4.0 33.0 1.0 CE2 B:TYR171 4.1 36.9 1.0 CG B:GLN98 4.1 37.9 1.0 C6 B:BML331 4.1 31.2 1.0 CA B:GLN98 4.2 32.7 1.0 CE1 B:TYR171 4.2 36.6 1.0 C2 B:BML331 4.2 31.2 1.0 CG B:PHE101 4.4 39.5 1.0 O A:HOH607 4.4 52.6 1.0 CB B:GLN98 4.4 33.7 1.0 O B:GLN98 4.6 32.0 1.0 CB A:MET3 4.6 32.9 1.0 C1 B:BML331 4.7 32.7 1.0 CD2 B:TYR171 4.7 34.9 1.0 CE1 B:PHE101 4.8 40.4 1.0 O B:HOH448 4.8 39.1 1.0 CD1 B:TYR171 4.8 33.5 1.0 C B:GLN98 4.9 33.3 1.0 CD B:GLN98 4.9 41.9 1.0

Bromine binding site 6 out of 6 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br332 b:66.2 occ:1.00 BR4 B:BML332 0.0 66.2 1.0 C4 B:BML332 1.8 64.1 1.0 C3 B:BML332 2.8 64.8 1.0 C5 B:BML332 2.9 63.5 1.0 O B:GLU231 3.3 32.5 1.0 OE2 B:GLU232 3.5 39.5 1.0 C B:GLU231 3.6 33.2 1.0 CE B:LYS258 3.7 49.3 1.0 CB B:GLU231 3.7 33.0 1.0 CD B:GLU232 3.9 39.4 1.0 NH2 B:ARG265 4.0 37.7 1.0 CG B:LYS258 4.0 41.1 1.0 CB B:GLN236 4.0 40.8 1.0 N B:GLU232 4.0 33.7 1.0 OE1 B:GLU232 4.1 39.6 1.0 C6 B:BML332 4.1 63.9 1.0 CB B:LEU235 4.1 36.3 1.0 N B:GLN236 4.2 38.8 1.0 C2 B:BML332 4.2 64.2 1.0 CA B:GLU231 4.2 33.3 1.0 CD B:LYS258 4.2 45.9 1.0 CA B:GLU232 4.3 34.7 1.0 OE1 B:GLN236 4.5 50.9 1.0 CA B:GLN236 4.6 39.5 1.0 NZ B:LYS258 4.7 53.1 1.0 C1 B:BML332 4.7 63.5 1.0 CZ B:ARG265 4.7 40.0 1.0 O B:HOH425 4.8 54.5 1.0 C B:LEU235 4.8 39.0 1.0 CD1 B:LEU235 4.8 34.5 1.0 CG B:GLU231 4.8 37.0 1.0 NH1 B:ARG265 4.8 35.0 1.0 CG B:GLU232 4.9 35.5 1.0 CG B:LEU235 4.9 36.9 1.0

M.H.Sazinsky, J.Bard, A.Di Donato, S.J.Lippard. Crystal Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase From Pseudomonas Stutzeri OX1: Insight Into the Substrate Specificity, Substrate Channeling, and Active Site Tuning of Multicomponent Monooxygenases. J.Biol.Chem. V. 279 30600 2004.
ISSN: ISSN 0021-9258
PubMed: 15096510
DOI: 10.1074/JBC.M400710200