Bromine in PDB 3ok5: Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor

The structure of Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor, PDB code: 3ok5 was solved by J.Zhao, 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 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.055, 67.600, 68.490, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 29.7

The structure of Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor (pdb code 3ok5). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor, PDB code: 3ok5:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor


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 H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br138 b:17.9 occ:0.30 BR4 A:BML138 0.0 17.9 0.3 BR4 A:BML138 1.0 13.4 0.2 C4 A:BML138 1.9 17.1 0.2 C4 A:BML138 2.6 11.6 0.2 C3 A:BML138 2.9 16.9 0.2 C5 A:BML138 2.9 16.8 0.2 C3 A:BML138 3.2 11.5 0.2 CD2 A:LEU100 3.7 9.6 1.0 C5 A:BML138 3.7 11.5 0.2 CD1 A:PHE21 3.9 9.7 1.0 C1C A:HEM139 3.9 12.9 1.0 CD1 A:LEU100 3.9 8.6 1.0 CG1 A:VAL59 3.9 8.5 1.0 CE1 A:PHE21 4.0 8.7 1.0 CHC A:HEM139 4.0 12.3 1.0 C2C A:HEM139 4.1 12.4 1.0 C2 A:BML138 4.2 16.7 0.2 C6 A:BML138 4.2 16.8 0.2 NC A:HEM139 4.3 13.7 1.0 CG A:LEU100 4.4 9.1 1.0 C4B A:HEM139 4.5 11.2 1.0 CMC A:HEM139 4.5 12.4 1.0 C3C A:HEM139 4.5 14.1 1.0 C2 A:BML138 4.5 11.3 0.2 C4C A:HEM139 4.7 13.9 1.0 C1 A:BML138 4.7 16.5 0.2 CE2 A:PHE24 4.7 8.3 1.0 CD2 A:PHE24 4.7 8.3 1.0 CE2 A:PHE60 4.8 8.1 1.0 NB A:HEM139 4.9 12.4 1.0 C6 A:BML138 5.0 10.8 0.2 CG A:PHE21 5.0 7.2 1.0 CB A:VAL59 5.0 8.1 1.0

Bromine binding site 2 out of 4 in the Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor


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 H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br138 b:13.4 occ:0.20 BR4 A:BML138 0.0 13.4 0.2 BR4 A:BML138 1.0 17.9 0.3 C4 A:BML138 1.2 17.1 0.2 C4 A:BML138 1.9 11.6 0.2 C5 A:BML138 1.9 16.8 0.2 C3 A:BML138 2.5 16.9 0.2 C5 A:BML138 2.9 11.5 0.2 C3 A:BML138 2.9 11.5 0.2 C6 A:BML138 3.2 16.8 0.2 C1C A:HEM139 3.6 12.9 1.0 C2 A:BML138 3.6 16.7 0.2 NC A:HEM139 3.7 13.7 1.0 C2C A:HEM139 3.9 12.4 1.0 CE1 A:PHE21 3.9 8.7 1.0 C1 A:BML138 3.9 16.5 0.2 CG1 A:VAL59 3.9 8.5 1.0 C4C A:HEM139 4.0 13.9 1.0 CHC A:HEM139 4.0 12.3 1.0 CD1 A:PHE21 4.1 9.7 1.0 C3C A:HEM139 4.1 14.1 1.0 C6 A:BML138 4.2 10.8 0.2 C2 A:BML138 4.2 11.3 0.2 CZ A:PHE35 4.3 14.0 1.0 C4B A:HEM139 4.4 11.2 1.0 FE A:HEM139 4.4 13.6 1.0 CD2 A:LEU100 4.5 9.6 1.0 NB A:HEM139 4.6 12.4 1.0 CMC A:HEM139 4.6 12.4 1.0 CG2 A:VAL59 4.6 8.8 1.0 C1 A:BML138 4.7 11.1 0.2 CHD A:HEM139 4.7 15.3 1.0 CE2 A:PHE35 4.7 13.4 1.0 CB A:VAL59 4.8 8.1 1.0 CD1 A:LEU100 4.8 8.6 1.0 CZ A:PHE21 4.9 9.7 1.0 CE2 A:PHE24 4.9 8.3 1.0 CBC A:HEM139 5.0 17.0 1.0

Bromine binding site 3 out of 4 in the Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor


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 H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br138 b:20.8 occ:0.20 BR4 B:BML138 0.0 20.8 0.2 BR4 B:BML138 0.4 80.2 0.4 C4 B:BML138 1.9 20.4 0.2 C4 B:BML138 2.1 80.0 0.4 C5 B:BML138 2.8 20.4 0.2 C3 B:BML138 2.9 20.1 0.2 C5 B:BML138 2.9 80.0 0.4 C3 B:BML138 3.2 80.0 0.4 CD2 B:LEU100 3.6 5.5 1.0 CG1 B:VAL59 3.7 5.8 1.0 CD1 B:PHE21 3.8 11.2 1.0 CE1 B:PHE21 3.9 11.6 1.0 C1C B:HEM139 4.0 4.9 1.0 CD1 B:LEU100 4.1 4.5 1.0 C2C B:HEM139 4.1 4.8 1.0 C6 B:BML138 4.1 20.1 0.2 CHC B:HEM139 4.2 2.0 1.0 C2 B:BML138 4.2 20.2 0.2 C6 B:BML138 4.2 79.9 0.4 NC B:HEM139 4.3 5.8 1.0 C2 B:BML138 4.4 79.9 0.4 CG B:LEU100 4.5 3.5 1.0 CMC B:HEM139 4.5 6.2 1.0 C3C B:HEM139 4.6 6.5 1.0 C4B B:HEM139 4.6 4.5 1.0 CG2 B:VAL59 4.6 6.9 1.0 CB B:VAL59 4.6 5.3 1.0 C4C B:HEM139 4.7 5.5 1.0 C1 B:BML138 4.7 20.0 0.2 CG B:PHE21 4.7 7.8 1.0 CZ B:PHE21 4.8 11.8 1.0 C1 B:BML138 4.9 79.9 0.4 CE2 B:PHE60 4.9 6.9 1.0 CD2 B:PHE24 4.9 7.6 1.0 CE2 B:PHE24 5.0 6.8 1.0

Bromine binding site 4 out of 4 in the Structure of the H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor


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 H55D Mutant of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata with 4-Bromophenol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br138 b:80.2 occ:0.40 BR4 B:BML138 0.0 80.2 0.4 BR4 B:BML138 0.4 20.8 0.2 C4 B:BML138 1.6 20.4 0.2 C4 B:BML138 1.9 80.0 0.4 C3 B:BML138 2.5 20.1 0.2 C5 B:BML138 2.7 20.4 0.2 C5 B:BML138 2.8 80.0 0.4 C3 B:BML138 2.9 80.0 0.4 CD1 B:PHE21 3.5 11.2 1.0 CE1 B:PHE21 3.6 11.6 1.0 CG1 B:VAL59 3.7 5.8 1.0 C2 B:BML138 3.8 20.2 0.2 CD2 B:LEU100 3.9 5.5 1.0 C6 B:BML138 3.9 20.1 0.2 C6 B:BML138 4.1 79.9 0.4 CD1 B:LEU100 4.2 4.5 1.0 C2 B:BML138 4.2 79.9 0.4 CG B:PHE21 4.3 7.8 1.0 C1C B:HEM139 4.4 4.9 1.0 C1 B:BML138 4.4 20.0 0.2 CZ B:PHE21 4.5 11.8 1.0 C2C B:HEM139 4.5 4.8 1.0 CHC B:HEM139 4.6 2.0 1.0 CB B:VAL59 4.6 5.3 1.0 CG2 B:VAL59 4.6 6.9 1.0 CG B:LEU100 4.6 3.5 1.0 NC B:HEM139 4.7 5.8 1.0 C1 B:BML138 4.7 79.9 0.4 CE2 B:PHE60 4.7 6.9 1.0 C3C B:HEM139 4.9 6.5 1.0 CD2 B:PHE24 4.9 7.6 1.0 C4B B:HEM139 4.9 4.5 1.0 CMC B:HEM139 4.9 6.2 1.0 C4C B:HEM139 4.9 5.5 1.0 CB B:PHE21 5.0 5.6 1.0 CE2 B:PHE24 5.0 6.8 1.0 CZ B:PHE35 5.0 14.6 1.0

J.Zhao, V.S.De Serrano, S.Franzen. Effect of the H55D Mutation on the Kinetics and Structure of Dehaloperoxidase-Hemoglobin A To Be Published.