Bromine in PDB 7lzo: Dhp B in Complex with 2,4-Dibromophenol Substrate

The structure of Dhp B in Complex with 2,4-Dibromophenol Substrate, PDB code: 7lzo was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.17 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.909, 66.248, 69.716, 90, 90, 90
R / Rfree (%)	16.2 / 20.6

The structure of Dhp B in Complex with 2,4-Dibromophenol Substrate also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Dhp B in Complex with 2,4-Dibromophenol Substrate (pdb code 7lzo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Dhp B in Complex with 2,4-Dibromophenol Substrate, PDB code: 7lzo:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Dhp B in Complex with 2,4-Dibromophenol Substrate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Dhp B in Complex with 2,4-Dibromophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:14.1 occ:0.89 BR1 A:Y8I202 0.0 14.1 0.9 C02 A:Y8I202 1.9 15.1 0.9 C03 A:Y8I202 2.8 8.6 0.9 C09 A:Y8I202 2.9 7.7 0.9 CD1 A:PHE60 3.7 7.5 1.0 CG2 A:ILE20 3.8 11.9 1.0 O A:ALA17 3.8 12.6 1.0 N A:PHE21 4.1 9.6 1.0 C04 A:Y8I202 4.1 16.7 0.9 CB A:ILE20 4.2 8.9 1.0 C08 A:Y8I202 4.2 8.7 0.9 CG A:PHE60 4.3 9.3 1.0 CE1 A:PHE60 4.3 17.8 1.0 CB A:PHE21 4.4 10.8 1.0 CA A:ALA17 4.4 11.8 1.0 CB A:PHE60 4.4 10.3 1.0 CE A:MET63 4.4 17.3 1.0 CA A:PHE21 4.5 9.7 1.0 C A:ALA17 4.6 12.9 1.0 CG1 A:VAL59 4.6 12.9 1.0 C A:ILE20 4.7 11.7 1.0 C06 A:Y8I202 4.7 8.0 0.9 CA A:PHE60 4.8 11.4 1.0 CB A:ALA17 4.8 9.3 1.0 CD1 A:LEU100 4.9 10.1 1.0 N A:PHE60 5.0 10.4 1.0

Bromine binding site 2 out of 4 in the Dhp B in Complex with 2,4-Dibromophenol Substrate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Dhp B in Complex with 2,4-Dibromophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:15.2 occ:0.89 BR5 A:Y8I202 0.0 15.2 0.9 C04 A:Y8I202 1.9 16.7 0.9 C03 A:Y8I202 2.9 8.6 0.9 C06 A:Y8I202 2.9 8.0 0.9 O07 A:Y8I202 3.0 11.7 0.9 C2C A:HEM201 3.4 17.2 1.0 O A:HOH338 3.5 12.7 0.7 C1C A:HEM201 3.5 14.1 1.0 C3C A:HEM201 3.7 16.3 1.0 NC A:HEM201 3.9 11.7 1.0 CMC A:HEM201 3.9 12.1 1.0 CE1 A:PHE21 4.0 12.1 1.0 C4C A:HEM201 4.0 18.1 1.0 CE2 A:PHE24 4.0 16.3 1.0 CHC A:HEM201 4.0 11.7 1.0 CD1 A:PHE21 4.1 11.8 1.0 CD2 A:LEU100 4.1 10.4 1.0 CZ A:PHE35 4.1 15.5 1.0 C02 A:Y8I202 4.2 15.1 0.9 C08 A:Y8I202 4.2 8.7 0.9 CD2 A:PHE24 4.2 18.1 1.0 CBC A:HEM201 4.4 19.6 1.0 CAC A:HEM201 4.4 17.8 1.0 CD1 A:LEU100 4.5 10.1 1.0 C09 A:Y8I202 4.7 7.7 0.9 C4B A:HEM201 4.7 13.2 1.0 CG A:LEU100 4.8 14.4 1.0 CHD A:HEM201 4.8 18.4 1.0 CE1 A:PHE35 4.9 21.8 1.0 CZ A:PHE24 4.9 11.8 1.0 CE2 A:PHE35 5.0 13.5 1.0 CG1 A:VAL59 5.0 12.9 1.0

Bromine binding site 3 out of 4 in the Dhp B in Complex with 2,4-Dibromophenol Substrate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Dhp B in Complex with 2,4-Dibromophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:17.1 occ:0.79 BR1 B:Y8I202 0.0 17.1 0.8 C02 B:Y8I202 1.9 16.8 0.8 C03 B:Y8I202 2.8 8.4 0.8 C09 B:Y8I202 2.9 6.9 0.8 CD2 B:PHE60 3.8 13.7 1.0 N B:PHE21 4.0 8.7 1.0 CE B:MET63 4.0 16.0 1.0 O B:ALA17 4.0 10.2 1.0 CG2 B:ILE20 4.0 9.2 1.0 C04 B:Y8I202 4.1 12.8 0.8 C08 B:Y8I202 4.2 12.2 0.8 CB B:PHE21 4.2 12.6 1.0 CA B:PHE21 4.2 9.2 1.0 CB B:ILE20 4.4 10.0 1.0 CE2 B:PHE60 4.5 20.0 1.0 CD1 B:LEU100 4.5 14.0 1.0 C B:ILE20 4.6 8.4 1.0 CG B:PHE60 4.6 13.9 1.0 CB B:PHE60 4.6 11.8 1.0 C06 B:Y8I202 4.7 13.3 0.8 CG1 B:VAL59 4.7 12.4 1.0 C B:ALA17 4.9 19.2 1.0 CA B:ALA17 4.9 9.8 1.0 CG B:PHE21 4.9 15.3 1.0 CD1 B:PHE21 4.9 16.3 1.0 CA B:PHE60 5.0 10.7 1.0

Bromine binding site 4 out of 4 in the Dhp B in Complex with 2,4-Dibromophenol Substrate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Dhp B in Complex with 2,4-Dibromophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:16.1 occ:0.79 BR5 B:Y8I202 0.0 16.1 0.8 C04 B:Y8I202 1.9 12.8 0.8 C06 B:Y8I202 2.8 13.3 0.8 C03 B:Y8I202 2.9 8.4 0.8 O07 B:Y8I202 2.9 8.6 0.8 C2C B:HEM201 3.3 18.9 1.0 O B:HOH309 3.3 14.0 0.3 C1C B:HEM201 3.5 12.2 1.0 C3C B:HEM201 3.6 18.3 1.0 CMC B:HEM201 3.7 10.7 1.0 NC B:HEM201 3.8 13.6 1.0 C4C B:HEM201 3.9 17.6 1.0 CE1 B:PHE21 3.9 15.6 1.0 CHC B:HEM201 4.0 10.3 1.0 CE2 B:PHE24 4.0 16.8 1.0 C08 B:Y8I202 4.1 12.2 0.8 CZ B:PHE35 4.1 17.2 1.0 C02 B:Y8I202 4.1 16.8 0.8 CD1 B:PHE21 4.2 16.3 1.0 CD2 B:LEU100 4.2 12.2 1.0 CAC B:HEM201 4.3 12.4 1.0 CD2 B:PHE24 4.3 15.0 1.0 CD1 B:LEU100 4.4 14.0 1.0 CBC B:HEM201 4.6 18.4 1.0 C09 B:Y8I202 4.6 6.9 0.8 C4B B:HEM201 4.7 14.5 1.0 CHD B:HEM201 4.7 16.8 1.0 CG B:LEU100 4.8 19.9 1.0 CG1 B:VAL59 4.8 12.4 1.0 CZ B:PHE24 4.8 12.4 1.0 CZ B:PHE21 4.9 12.2 1.0 CE2 B:PHE35 4.9 21.8 1.0 CE1 B:PHE35 5.0 15.9 1.0

L.M.Carey, R.A.Ghiladi. Mechanistic and Structural Studies of 2,4-Dihalophenol: Bridging the Functional Gap Between Reactivity and Inhibition in Dehaloperoxidase To Be Published.