Bromine in PDB 6i6g: Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole

The structure of Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole, PDB code: 6i6g was solved by T.Moreno-Chicano, A.E.Ebrahim, J.A.R.Worrall, R.W.Strange, D.Axford, D.A.Sherrell, H.Sugimoto, K.Tono, S.Owada, H.Duyvesteyn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.63 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.000, 67.330, 68.760, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 18.9

The structure of Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole (pdb code 6i6g). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole, PDB code: 6i6g:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br204 b:41.1 occ:0.60 BR1 A:H4N204 0.0 41.1 0.6 C1 A:H4N204 1.9 38.9 0.6 HD1 A:PHE60 2.6 55.2 1.0 C8 A:H4N204 2.8 40.8 0.6 C2 A:H4N204 2.8 40.2 0.6 CD1 A:PHE60 3.3 46.0 1.0 HB2 A:PHE21 3.4 40.6 1.0 HG22 A:ILE20 3.5 42.2 1.0 HA A:ALA17 3.6 39.0 1.0 HE1 A:MET63 3.6 59.2 1.0 HB A:ILE20 3.6 39.5 1.0 HE1 A:PHE60 3.7 62.2 1.0 O A:ALA17 3.8 32.7 1.0 HB2 A:PHE60 3.9 40.0 1.0 HD11 A:LEU100 3.9 48.1 1.0 HG21 A:ILE20 3.9 42.2 1.0 CE1 A:PHE60 3.9 51.8 1.0 H A:PHE21 4.0 36.5 1.0 HE3 A:MET63 4.0 59.2 1.0 CG2 A:ILE20 4.1 35.1 1.0 HG12 A:VAL59 4.1 47.2 1.0 C7 A:H4N204 4.1 42.2 0.6 C3 A:H4N204 4.1 39.6 0.6 N A:PHE21 4.2 30.4 1.0 CG A:PHE60 4.3 38.9 1.0 CE A:MET63 4.3 49.3 1.0 HA A:PHE21 4.3 38.1 1.0 CB A:PHE21 4.3 33.8 1.0 CB A:ILE20 4.3 32.9 1.0 HG11 A:VAL59 4.4 47.2 1.0 CA A:ALA17 4.4 32.5 1.0 HB1 A:ALA17 4.4 40.6 1.0 CB A:PHE60 4.5 33.3 1.0 HA A:PHE60 4.5 37.7 1.0 CA A:PHE21 4.5 31.7 1.0 C A:ALA17 4.6 33.3 1.0 C4 A:H4N204 4.6 41.2 0.6 HD1 A:PHE21 4.6 52.0 1.0 HD21 A:LEU100 4.7 49.4 1.0 CG1 A:VAL59 4.7 39.3 1.0 HB A:VAL59 4.7 44.5 1.0 C A:ILE20 4.8 30.1 1.0 CD1 A:LEU100 4.8 40.0 1.0 CB A:ALA17 4.9 33.8 1.0 CA A:PHE60 4.9 31.4 1.0 HB A:THR56 4.9 45.5 1.0 HB3 A:PHE21 4.9 40.6 1.0 HG23 A:ILE20 5.0 42.2 1.0 HD12 A:LEU104 5.0 53.0 1.0 O A:THR56 5.0 32.1 1.0

Bromine binding site 2 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:40.5 occ:0.96 BR1 B:H4N202 0.0 40.5 1.0 C1 B:H4N202 1.9 31.1 1.0 C8 B:H4N202 2.8 31.3 1.0 C2 B:H4N202 2.8 29.4 1.0 HD1 B:PHE60 3.2 40.1 1.0 HE1 B:MET63 3.3 44.1 1.0 HB B:ILE20 3.5 35.8 1.0 HB2 B:PHE21 3.5 34.8 1.0 HG22 B:ILE20 3.5 40.1 1.0 HA B:ALA17 3.6 35.9 1.0 CD1 B:PHE60 3.6 33.4 1.0 O B:ALA17 3.8 29.1 1.0 HG21 B:ILE20 3.8 40.1 1.0 HB2 B:PHE60 3.8 35.6 1.0 HE3 B:MET63 3.9 44.1 1.0 HD11 B:LEU100 4.0 40.3 1.0 H B:PHE21 4.0 33.5 1.0 CG2 B:ILE20 4.0 33.4 1.0 CE B:MET63 4.0 36.7 1.0 C3 B:H4N202 4.1 31.8 1.0 C7 B:H4N202 4.1 33.1 1.0 N B:PHE21 4.2 27.8 1.0 CB B:ILE20 4.2 29.8 1.0 HE1 B:PHE60 4.2 41.7 1.0 HA B:PHE21 4.2 33.6 1.0 CE1 B:PHE60 4.2 34.7 1.0 CG B:PHE60 4.3 32.2 1.0 CB B:PHE21 4.4 29.0 1.0 HB1 B:ALA17 4.4 37.0 1.0 CA B:ALA17 4.4 29.9 1.0 HG12 B:VAL59 4.4 38.8 1.0 CB B:PHE60 4.5 29.6 1.0 HA B:PHE60 4.5 35.9 1.0 CA B:PHE21 4.5 28.0 1.0 C B:ALA17 4.6 30.6 1.0 HE2 B:MET63 4.6 44.1 1.0 HD1 B:PHE21 4.6 39.6 1.0 C4 B:H4N202 4.6 34.5 1.0 C B:ILE20 4.7 29.2 1.0 HG11 B:VAL59 4.8 38.8 1.0 HD12 B:ILE20 4.8 40.9 1.0 HD21 B:LEU100 4.8 41.1 1.0 CB B:ALA17 4.8 30.8 1.0 CD1 B:LEU100 4.9 33.5 1.0 HG23 B:ILE20 4.9 40.1 1.0 CA B:PHE60 4.9 29.9 1.0 HB B:VAL59 5.0 37.0 1.0 HD13 B:ILE20 5.0 40.9 1.0 HB B:THR56 5.0 37.1 1.0

T.Moreno-Chicano, A.Ebrahim, D.Axford, M.V.Appleby, J.H.Beale, A.K.Chaplin, H.M.E.Duyvesteyn, R.A.Ghiladi, S.Owada, D.A.Sherrell, R.W.Strange, H.Sugimoto, K.Tono, J.A.R.Worrall, R.L.Owen, M.A.Hough. High-Throughput Structures of Protein-Ligand Complexes at Room Temperature Using Serial Femtosecond Crystallography. Iucrj V. 6 1074 2019.
ISSN: ESSN 2052-2525
PubMed: 31709063
DOI: 10.1107/S2052252519011655