Bromine in PDB 4fh6: Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso

The structure of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso, PDB code: 4fh6 was solved by V.S.De Serrano, S.Franzen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.634, 67.246, 69.000, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 23.3

The structure of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso (pdb code 4fh6). 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 Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso, PDB code: 4fh6:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:12.0 occ:0.10 BR2 A:TBP203 0.0 12.0 0.1 C2 A:TBP203 1.9 13.0 0.1 O2 A:OXY204 2.3 17.0 0.7 C1 A:TBP203 2.8 11.9 0.1 C3 A:TBP203 2.9 13.0 0.1 O1 A:TBP203 3.0 9.9 0.1 O1 A:OXY204 3.2 12.7 0.7 CE1 A:PHE21 3.3 8.4 0.5 C2C A:HEM201 3.3 8.9 1.0 C3C A:HEM201 3.4 9.4 1.0 C1C A:HEM201 3.4 7.7 1.0 NC A:HEM201 3.5 8.5 1.0 C4C A:HEM201 3.5 8.6 1.0 CZ A:PHE35 3.6 9.1 1.0 CE1 A:PHE21 3.7 7.6 0.5 CE2 A:PHE24 3.8 9.1 1.0 CD1 A:PHE21 3.9 7.8 0.5 CMC A:HEM201 4.1 10.7 1.0 CAC A:HEM201 4.1 10.6 1.0 CD1 A:PHE21 4.1 7.2 0.5 CD1 A:LEU100 4.1 9.4 0.3 CHC A:HEM201 4.1 7.2 1.0 C6 A:TBP203 4.1 11.9 0.1 C4 A:TBP203 4.1 12.3 0.1 CD2 A:PHE24 4.2 7.2 1.0 CHD A:HEM201 4.3 9.5 1.0 CE2 A:PHE35 4.4 8.8 1.0 CZ A:PHE21 4.4 8.3 0.5 CE1 A:PHE35 4.4 9.1 1.0 CD2 A:LEU100 4.4 9.2 0.7 CBC A:HEM201 4.4 12.8 1.0 CZ A:PHE24 4.6 9.1 1.0 C5 A:TBP203 4.6 11.6 0.1 CD1 A:LEU100 4.7 6.7 0.7 FE A:HEM201 4.8 8.6 1.0 C4B A:HEM201 4.8 7.0 1.0 CZ A:PHE21 4.9 7.9 0.5 NE2 A:HIS55 5.0 13.5 0.7

Bromine binding site 2 out of 6 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:10.7 occ:0.09 BR4 A:TBP203 0.0 10.7 0.1 CD1 A:LEU100 1.7 6.7 0.7 C4 A:TBP203 1.9 12.3 0.1 C5 A:TBP203 2.8 11.6 0.1 C3 A:TBP203 2.8 13.0 0.1 CG A:LEU100 3.1 7.9 0.7 CG A:LEU100 3.2 8.4 0.3 CG2 A:ILE20 3.2 7.4 1.0 O A:ILE20 3.6 5.9 1.0 CZ A:PHE60 3.7 9.4 1.0 CB A:PHE24 3.7 6.3 1.0 CD2 A:LEU100 3.7 8.4 0.3 CD1 A:LEU100 3.8 9.4 0.3 O A:LEU100 3.8 6.9 0.3 O A:LEU100 3.9 6.7 0.7 C A:ILE20 4.0 5.8 1.0 CD2 A:LEU100 4.0 9.2 0.7 C6 A:TBP203 4.1 11.9 0.1 CB A:LEU100 4.1 7.9 0.7 C2 A:TBP203 4.1 13.0 0.1 N A:PHE21 4.2 5.6 0.5 CA A:PHE21 4.2 5.5 0.5 N A:PHE21 4.2 5.6 0.5 CG A:PHE24 4.2 6.4 1.0 CA A:PHE21 4.2 5.5 0.5 CB A:LEU100 4.2 8.1 0.3 CA A:LEU100 4.4 7.1 0.7 CB A:ILE20 4.4 6.8 1.0 CA A:LEU100 4.4 7.3 0.3 CE1 A:PHE60 4.4 7.7 1.0 C A:LEU100 4.4 6.8 0.3 C A:LEU100 4.5 6.7 0.7 CE2 A:PHE60 4.5 8.7 1.0 C1 A:TBP203 4.6 11.9 0.1 CD2 A:PHE24 4.7 7.2 1.0 CB A:LEU104 4.7 5.0 1.0 CA A:ILE20 4.8 6.4 1.0 CD1 A:PHE24 4.9 7.0 1.0 CA A:PHE24 4.9 5.9 1.0 CD1 A:PHE21 5.0 7.8 0.5

Bromine binding site 3 out of 6 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:11.3 occ:0.10 BR6 A:TBP203 0.0 11.3 0.1 C6 A:TBP203 1.9 11.9 0.1 CG1 A:VAL59 2.3 8.0 1.0 C5 A:TBP203 2.8 11.6 0.1 CE A:MET63 2.9 9.6 1.0 C1 A:TBP203 2.9 11.9 0.1 O1 A:TBP203 3.1 9.9 0.1 C3B A:HEM201 3.5 7.5 1.0 O A:VAL59 3.5 8.3 1.0 C2B A:HEM201 3.6 7.9 1.0 C A:VAL59 3.7 6.6 1.0 CB A:VAL59 3.7 7.8 1.0 CAB A:HEM201 3.8 8.1 1.0 CMB A:HEM201 3.8 9.0 1.0 CE1 A:PHE60 3.9 7.7 1.0 CB A:MET63 3.9 5.9 1.0 CD1 A:PHE60 3.9 6.9 1.0 CD2 A:LEU100 4.1 9.2 0.7 N A:PHE60 4.1 6.0 1.0 CD1 A:LEU100 4.1 9.4 0.3 C4B A:HEM201 4.1 7.0 1.0 C4 A:TBP203 4.1 12.3 0.1 C2 A:TBP203 4.2 13.0 0.1 C1B A:HEM201 4.2 7.8 1.0 CZ A:PHE60 4.2 9.4 1.0 CG A:PHE60 4.2 6.5 1.0 CA A:VAL59 4.2 7.5 1.0 SD A:MET63 4.2 9.0 1.0 CA A:PHE60 4.3 5.5 1.0 CBB A:HEM201 4.4 8.2 1.0 CG A:MET63 4.4 6.6 1.0 CD2 A:PHE60 4.5 7.5 1.0 NB A:HEM201 4.5 7.6 1.0 CE2 A:PHE60 4.5 8.7 1.0 C3 A:TBP203 4.7 13.0 0.1 CG2 A:VAL59 4.8 9.4 1.0 CHC A:HEM201 4.8 7.2 1.0 CB A:PHE60 4.9 5.9 1.0 CHB A:HEM201 4.9 8.0 1.0

Bromine binding site 4 out of 6 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso within 5.0Å range: probe atom residue distance (Å) B Occ B:Br203 b:8.3 occ:0.04 BR2 B:TBP203 0.0 8.3 0.0 C2 B:TBP203 1.9 8.5 0.1 CD2 B:LEU100 2.3 5.8 0.6 CD1 B:LEU100 2.4 7.1 0.4 CAB B:HEM201 2.5 7.3 1.0 C3B B:HEM201 2.8 6.3 1.0 C1 B:TBP203 2.8 8.9 0.1 CE B:MET63 2.8 6.6 1.0 C3 B:TBP203 2.8 8.4 0.1 O1 B:TBP203 3.0 8.2 0.1 C4B B:HEM201 3.3 6.4 1.0 CBB B:HEM201 3.3 6.9 1.0 CHC B:HEM201 3.4 7.3 1.0 CG1 B:VAL59 3.6 5.2 1.0 CG B:LEU100 3.7 6.3 0.4 C2B B:HEM201 3.7 6.0 1.0 CG B:LEU100 3.7 5.7 0.6 C6 B:TBP203 4.1 9.7 0.1 C4 B:TBP203 4.1 8.4 0.1 NB B:HEM201 4.3 6.2 1.0 CD2 B:LEU100 4.3 6.8 0.4 CD1 B:LEU100 4.4 5.1 0.6 C1B B:HEM201 4.4 6.4 1.0 CMB B:HEM201 4.5 5.9 1.0 SD B:MET63 4.5 5.8 1.0 C1C B:HEM201 4.5 7.8 1.0 C5 B:TBP203 4.6 8.6 0.1 CG B:MET63 4.7 4.3 1.0 CB B:LEU100 4.8 5.8 0.6 CB B:MET63 4.8 3.5 1.0 CB B:LEU100 4.8 6.0 0.4 CE2 B:PHE101 4.8 6.8 1.0 CZ B:PHE101 5.0 6.9 1.0

Bromine binding site 5 out of 6 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso within 5.0Å range: probe atom residue distance (Å) B Occ B:Br203 b:7.5 occ:0.02 BR4 B:TBP203 0.0 7.5 0.0 CB B:LEU100 1.5 6.0 0.4 CB B:LEU100 1.5 5.8 0.6 C4 B:TBP203 1.9 8.4 0.1 CA B:LEU100 2.1 5.2 0.4 CA B:LEU100 2.1 5.2 0.6 N B:LEU100 2.2 5.3 0.4 N B:LEU100 2.2 5.3 0.6 O B:ASN96 2.6 6.3 1.0 C3 B:TBP203 2.8 8.4 0.1 CG B:LEU100 2.8 5.7 0.6 CG B:LEU100 2.9 6.3 0.4 C5 B:TBP203 2.9 8.6 0.1 CE1 B:PHE24 3.0 5.8 1.0 CZ B:PHE24 3.3 6.5 1.0 CD2 B:LEU100 3.5 5.8 0.6 CMC B:HEM201 3.5 9.3 1.0 C B:LYS99 3.5 5.5 1.0 CD1 B:LEU100 3.5 7.1 0.4 CD1 B:LEU100 3.5 5.1 0.6 C B:LEU100 3.5 5.1 0.4 C B:LEU100 3.5 5.1 0.6 CD1 B:PHE24 3.5 5.1 1.0 C B:ASN96 3.7 6.5 1.0 O B:PHE97 3.7 7.5 1.0 CE2 B:PHE24 3.9 6.2 1.0 CA B:PHE97 4.0 6.5 1.0 CD2 B:LEU100 4.0 6.8 0.4 C B:PHE97 4.1 6.3 1.0 N B:PHE101 4.1 4.9 1.0 C2 B:TBP203 4.1 8.5 0.1 CG B:PHE24 4.2 5.0 1.0 C6 B:TBP203 4.2 9.7 0.1 O B:LYS99 4.3 5.8 1.0 CD2 B:PHE24 4.3 5.7 1.0 N B:PHE97 4.3 6.9 1.0 CA B:LYS99 4.3 6.3 1.0 O B:LEU100 4.4 4.8 0.4 O B:LEU100 4.4 4.7 0.6 N B:LYS99 4.5 6.2 1.0 CB B:LYS99 4.5 7.5 1.0 C1 B:TBP203 4.6 8.9 0.1 C2C B:HEM201 4.7 8.8 1.0 CA B:ASN96 4.9 6.5 1.0 CBC B:HEM201 5.0 9.9 1.0

Bromine binding site 6 out of 6 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 10% Dmso within 5.0Å range: probe atom residue distance (Å) B Occ B:Br203 b:11.6 occ:0.07 BR6 B:TBP203 0.0 11.6 0.1 C6 B:TBP203 1.9 9.7 0.1 O2 B:OXY205 2.1 15.0 0.6 CZ B:PHE21 2.2 9.5 0.5 CE1 B:PHE21 2.4 8.9 0.5 C1 B:TBP203 2.8 8.9 0.1 CE1 B:PHE21 2.8 8.0 0.5 C5 B:TBP203 2.9 8.6 0.1 O1 B:TBP203 2.9 8.2 0.1 CZ B:PHE35 3.0 9.8 1.0 O1 B:OXY205 3.0 11.4 0.6 C4C B:HEM201 3.5 8.9 1.0 CE2 B:PHE21 3.5 9.7 0.5 C3C B:HEM201 3.5 9.3 1.0 NC B:HEM201 3.6 8.3 1.0 CE2 B:PHE35 3.6 10.4 1.0 CZ B:PHE21 3.6 7.2 0.5 CD1 B:PHE21 3.7 7.3 0.5 C2C B:HEM201 3.7 8.8 1.0 CD1 B:PHE21 3.8 7.5 0.5 C1C B:HEM201 3.8 7.8 1.0 CE1 B:PHE35 4.0 9.8 1.0 CHD B:HEM201 4.0 9.2 1.0 C2 B:TBP203 4.1 8.5 0.1 CAC B:HEM201 4.1 9.8 1.0 CE2 B:PHE24 4.1 6.2 1.0 C4 B:TBP203 4.2 8.4 0.1 CBC B:HEM201 4.5 9.9 1.0 CE1 B:HIS55 4.5 11.7 0.6 CD2 B:PHE21 4.5 8.2 0.5 CD2 B:PHE24 4.6 5.7 1.0 CMC B:HEM201 4.6 9.3 1.0 CHC B:HEM201 4.6 7.3 1.0 C3 B:TBP203 4.7 8.4 0.1 CG B:PHE21 4.7 7.0 0.5 C1D B:HEM201 4.7 8.5 1.0 FE B:HEM201 4.8 6.9 1.0 CE2 B:PHE21 4.9 8.0 0.5 CD2 B:PHE35 4.9 10.4 1.0 NE2 B:HIS55 4.9 12.1 0.6 ND B:HEM201 4.9 8.0 1.0

J.Zhao, V.De Serrano, J.Zhao, P.Le, S.Franzen. Structural and Kinetic Study of An Internal Substrate Binding Site in Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata. Biochemistry V. 52 2427 2013.
ISSN: ISSN 0006-2960
PubMed: 23480178
DOI: 10.1021/BI301307F