Bromine in PDB 6ohj: Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole

The structure of Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole, PDB code: 6ohj was solved by J.R.Chekan, B.S.Moore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.00 / 3.19
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.817, 65.817, 288.848, 90.00, 90.00, 120.00
R / Rfree (%)	23.2 / 28.2

The binding sites of Bromine atom in the Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole (pdb code 6ohj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole, PDB code: 6ohj:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:0.9 occ:1.00 BR01 B:MKV201 0.0 0.9 1.0 C02 B:MKV201 1.9 0.7 1.0 N08 B:MKV201 2.9 0.6 1.0 C03 B:MKV201 3.0 0.8 1.0 BR04 B:MKV201 3.6 1.0 1.0 ND1 B:HIS88 3.7 0.5 1.0 CB B:HIS88 3.9 1.0 1.0 C07 B:MKV201 4.1 0.0 1.0 C05 B:MKV201 4.1 0.6 1.0 CG B:HIS88 4.2 0.2 1.0 CE1 B:PHE89 4.3 0.9 1.0 CD2 B:LEU31 4.4 0.1 1.0 CZ B:PHE89 4.5 1.0 1.0 CD1 B:LEU166 4.6 0.8 1.0 CD1 B:ILE92 4.7 0.7 1.0 CD1 B:PHE89 4.8 0.2 1.0 CG B:PRO35 4.8 0.2 1.0 CZ B:PHE55 4.8 0.2 1.0 CE1 B:HIS88 4.8 1.0 1.0 CE1 B:PHE55 4.9 0.1 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:1.0 occ:1.00 BR04 B:MKV201 0.0 1.0 1.0 C03 B:MKV201 1.9 0.8 1.0 C02 B:MKV201 2.9 0.7 1.0 C05 B:MKV201 3.0 0.6 1.0 SD B:MET27 3.3 0.3 1.0 CE1 B:PHE55 3.6 0.1 1.0 BR01 B:MKV201 3.6 0.9 1.0 CD1 B:PHE55 3.7 0.0 1.0 CD1 B:LEU166 3.8 0.8 1.0 BR06 B:MKV201 3.8 0.9 1.0 CD2 B:LEU166 3.8 0.1 1.0 CG B:MET27 3.9 0.1 1.0 CZ B:PHE55 3.9 0.2 1.0 CE2 B:PHE51 4.0 0.7 1.0 N08 B:MKV201 4.1 0.6 1.0 C07 B:MKV201 4.1 0.0 1.0 CG B:PHE55 4.2 0.7 1.0 CZ B:PHE51 4.3 0.4 1.0 CE2 B:PHE55 4.4 0.1 1.0 CG B:LEU166 4.4 0.8 1.0 CD2 B:PHE55 4.5 0.9 1.0 CE B:MET27 4.8 0.7 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Debrominase BMP8 C82A in Complex with 2,3,4- Tribromopyrrole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:0.9 occ:1.00 BR06 B:MKV201 0.0 0.9 1.0 C05 B:MKV201 1.9 0.6 1.0 C07 B:MKV201 3.0 0.0 1.0 C03 B:MKV201 3.0 0.8 1.0 N B:ILE38 3.5 0.2 1.0 CB B:ILE38 3.7 0.4 1.0 BR04 B:MKV201 3.8 1.0 1.0 C B:GLY37 3.8 0.1 1.0 CA B:ILE38 3.8 0.2 1.0 CD2 B:LEU166 4.0 0.1 1.0 N08 B:MKV201 4.1 0.6 1.0 C02 B:MKV201 4.1 0.7 1.0 CE B:MET41 4.1 95.7 1.0 CE2 B:PHE51 4.2 0.7 1.0 CA B:GLY37 4.3 0.5 1.0 O B:GLY37 4.3 0.1 1.0 CG2 B:ILE38 4.5 0.3 1.0 CD1 B:TRP169 4.6 90.4 1.0 NE1 B:TRP169 4.7 91.7 1.0 CD2 B:PHE51 4.8 99.5 1.0 CG1 B:ILE38 4.8 0.1 1.0 CD1 B:ILE38 4.9 0.7 1.0 SD B:MET27 5.0 0.3 1.0

J.R.Chekan, G.Y.Lee, A.El Gamal, T.N.Purdy, K.N.Houk, B.S.Moore. Bacterial Tetrabromopyrrole Debrominase Shares A Reductive Dehalogenation Strategy with Human Thyroid Deiodinase. Biochemistry 2019.
ISSN: ISSN 0006-2960
PubMed: 31117392
DOI: 10.1021/ACS.BIOCHEM.9B00318