Bromine in PDB 4fh7: Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol

The structure of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol, PDB code: 4fh7 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 / 1.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.571, 67.271, 68.942, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / 27.5

The structure of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol 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 20% Methanol (pdb code 4fh7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol, PDB code: 4fh7:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol


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 20% Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:12.4 occ:0.11 BR2 A:TBP202 0.0 12.4 0.1 C2 A:TBP202 1.9 12.1 0.1 CG1 A:VAL59 2.6 9.1 1.0 C3 A:TBP202 2.8 12.2 0.1 C1 A:TBP202 2.9 12.2 0.1 CE A:MET63 2.9 8.3 1.0 O1 A:TBP202 3.1 12.1 0.1 C3B A:HEM201 3.2 10.6 1.0 C2B A:HEM201 3.4 10.6 1.0 CAB A:HEM201 3.4 10.5 1.0 O A:VAL59 3.7 8.4 1.0 CMB A:HEM201 3.7 10.2 1.0 CD2 A:LEU100 3.8 7.3 0.6 C4B A:HEM201 3.8 10.8 1.0 CD1 A:LEU100 3.8 8.2 0.4 C A:VAL59 3.9 8.3 1.0 CB A:VAL59 4.0 8.8 1.0 C1B A:HEM201 4.0 10.9 1.0 CB A:MET63 4.1 7.2 1.0 CE1 A:PHE60 4.1 8.6 1.0 C4 A:TBP202 4.1 12.3 0.1 C6 A:TBP202 4.1 12.2 0.1 CBB A:HEM201 4.2 10.2 1.0 CD1 A:PHE60 4.2 8.3 1.0 NB A:HEM201 4.3 11.1 1.0 CZ A:PHE60 4.3 8.5 1.0 SD A:MET63 4.4 8.6 1.0 CA A:VAL59 4.5 8.7 1.0 N A:PHE60 4.5 8.0 1.0 CHC A:HEM201 4.5 11.0 1.0 CG A:PHE60 4.6 8.1 1.0 CE2 A:PHE60 4.6 8.5 1.0 CG A:MET63 4.6 7.5 1.0 CA A:PHE60 4.7 7.8 1.0 C5 A:TBP202 4.7 12.2 0.1 CD2 A:PHE60 4.7 8.4 1.0 CG2 A:VAL59 4.9 9.2 1.0 CHB A:HEM201 4.9 11.3 1.0 CG A:LEU100 4.9 7.3 0.6 CG A:LEU100 5.0 8.1 0.4

Bromine binding site 2 out of 3 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol


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 20% Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:12.8 occ:0.15 BR4 A:TBP202 0.0 12.8 0.1 CD1 A:LEU100 1.6 7.1 0.6 C4 A:TBP202 1.9 12.3 0.1 C3 A:TBP202 2.8 12.2 0.1 C5 A:TBP202 2.9 12.2 0.1 CG A:LEU100 3.0 7.3 0.6 CG A:LEU100 3.4 8.1 0.4 CG2 A:ILE20 3.4 8.7 1.0 O A:LEU100 3.5 7.3 0.6 CB A:PHE24 3.6 8.1 1.0 O A:ILE20 3.6 7.6 1.0 CZ A:PHE60 3.8 8.5 1.0 O A:LEU100 3.9 7.5 0.4 CD2 A:LEU100 3.9 7.3 0.6 CD2 A:LEU100 4.0 8.1 0.4 CB A:LEU100 4.0 7.4 0.6 C A:ILE20 4.0 7.8 1.0 CD1 A:LEU100 4.1 8.2 0.4 CG A:PHE24 4.1 8.1 1.0 C2 A:TBP202 4.1 12.1 0.1 C6 A:TBP202 4.1 12.2 0.1 C A:LEU100 4.1 7.5 0.6 CA A:LEU100 4.2 7.6 0.6 CB A:LEU100 4.2 8.1 0.4 CA A:LEU100 4.3 8.0 0.4 CA A:PHE21 4.3 7.5 0.5 CA A:PHE21 4.3 7.5 0.5 N A:PHE21 4.3 7.6 0.5 N A:PHE21 4.3 7.6 0.5 C A:LEU100 4.5 7.8 0.4 CD2 A:PHE24 4.5 8.2 1.0 CB A:ILE20 4.5 8.3 1.0 CE2 A:PHE60 4.6 8.5 1.0 CB A:LEU104 4.6 6.2 1.0 CE1 A:PHE60 4.6 8.6 1.0 C1 A:TBP202 4.6 12.2 0.1 CD1 A:PHE24 4.8 8.2 1.0 CA A:PHE24 4.9 7.9 1.0 CA A:ILE20 4.9 8.1 1.0 N A:LEU104 4.9 6.3 1.0 CD1 A:LEU104 4.9 6.1 1.0

Bromine binding site 3 out of 3 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol


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 20% Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:12.2 occ:0.13 BR6 A:TBP202 0.0 12.2 0.1 C6 A:TBP202 1.9 12.2 0.1 O2 A:OXY203 2.6 12.8 0.7 C1 A:TBP202 2.8 12.2 0.1 C5 A:TBP202 2.9 12.2 0.1 O1 A:TBP202 2.9 12.1 0.1 O1 A:OXY203 3.1 13.1 0.7 CE1 A:PHE21 3.2 7.7 0.5 CZ A:PHE35 3.4 9.6 1.0 CE2 A:PHE24 3.5 8.3 1.0 C3C A:HEM201 3.5 11.7 1.0 CE1 A:PHE21 3.5 7.6 0.5 C2C A:HEM201 3.6 11.4 1.0 C4C A:HEM201 3.7 11.5 1.0 C1C A:HEM201 3.7 11.3 1.0 NC A:HEM201 3.7 11.6 1.0 CD1 A:PHE21 3.7 7.7 0.5 CD2 A:PHE24 3.9 8.2 1.0 CD1 A:PHE21 3.9 7.6 0.5 C2 A:TBP202 4.1 12.1 0.1 C4 A:TBP202 4.1 12.3 0.1 CE1 A:PHE35 4.2 9.7 1.0 CAC A:HEM201 4.2 12.0 1.0 CBC A:HEM201 4.2 12.0 1.0 CD2 A:LEU100 4.3 7.3 0.6 CE2 A:PHE35 4.3 9.6 1.0 CMC A:HEM201 4.3 11.4 1.0 CZ A:PHE21 4.3 7.7 0.5 CZ A:PHE24 4.4 8.2 1.0 CHD A:HEM201 4.4 11.7 1.0 CHC A:HEM201 4.4 11.0 1.0 C3 A:TBP202 4.6 12.2 0.1 CD1 A:LEU100 4.7 7.1 0.6 CZ A:PHE21 4.7 7.6 0.5 CD1 A:LEU100 4.8 8.2 0.4 CG A:LEU100 5.0 7.3 0.6

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