Bromine in PDB 7dq6: Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine

The structure of Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine, PDB code: 7dq6 was solved by F.Kudo, S.Takahashi, A.Miyanaga, Y.Nakazawa, T.Eguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.39 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.965, 96.693, 166.414, 90, 90, 90
R / Rfree (%)	21.2 / 27

The structure of Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine (pdb code 7dq6). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine, PDB code: 7dq6:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:60.5 occ:1.00 BR A:HFR601 0.0 60.5 1.0 C8 A:HFR601 1.8 53.4 1.0 C9 A:HFR601 2.8 51.8 1.0 C7 A:HFR601 2.8 53.5 1.0 C A:GLY317 3.4 42.1 1.0 CA A:GLY317 3.5 42.0 1.0 CZ A:PHE328 3.5 45.9 1.0 N A:TYR318 3.6 41.8 1.0 CB A:ALA325 3.6 48.8 1.0 CE2 A:PHE328 3.8 45.8 1.0 O A:TYR318 3.9 45.6 1.0 O A:GLY317 3.9 42.8 1.0 C A:TYR318 3.9 44.4 1.0 CE1 A:PHE328 4.0 45.6 1.0 OG1 A:THR293 4.0 46.1 1.0 C10 A:HFR601 4.1 50.0 1.0 CB A:THR293 4.1 45.3 1.0 C6 A:HFR601 4.1 51.9 1.0 O A:SER327 4.1 45.0 1.0 CA A:TYR318 4.3 43.3 1.0 N A:GLY319 4.4 43.5 1.0 CG2 A:THR293 4.5 45.2 1.0 CD2 A:PHE328 4.5 45.5 1.0 CA A:ALA325 4.5 46.9 1.0 C5 A:HFR601 4.6 50.9 1.0 CD1 A:PHE328 4.7 45.3 1.0 N A:GLY317 4.8 41.8 1.0 CG A:PHE328 4.9 44.3 1.0 N A:CYS326 5.0 44.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:65.3 occ:1.00 BR B:HFR601 0.0 65.3 1.0 C8 B:HFR601 1.8 55.8 1.0 C7 B:HFR601 2.8 55.9 1.0 C9 B:HFR601 2.8 53.2 1.0 CA B:GLY317 3.4 56.8 1.0 C B:GLY317 3.4 55.9 1.0 CZ B:PHE328 3.5 60.8 1.0 N B:TYR318 3.6 55.9 1.0 CB B:ALA325 3.6 50.7 1.0 CE2 B:PHE328 3.8 60.4 1.0 O B:TYR318 3.8 53.0 1.0 C B:TYR318 3.9 53.0 1.0 O B:GLY317 4.0 54.6 1.0 CE1 B:PHE328 4.0 60.5 1.0 C6 B:HFR601 4.1 56.3 1.0 C10 B:HFR601 4.1 53.3 1.0 OG1 B:THR293 4.1 56.2 1.0 O B:SER327 4.1 56.2 1.0 CB B:THR293 4.2 55.2 1.0 CA B:TYR318 4.3 55.0 1.0 N B:GLY319 4.4 50.8 1.0 CA B:ALA325 4.5 51.9 1.0 CD2 B:PHE328 4.5 59.2 1.0 CG2 B:THR293 4.6 55.1 1.0 C5 B:HFR601 4.6 54.7 1.0 CD1 B:PHE328 4.7 60.6 1.0 N B:GLY317 4.9 57.3 1.0 N B:CYS326 4.9 52.7 1.0 CG B:PHE328 5.0 59.4 1.0

F.Kudo, S.Takahashi, A.Miyanaga, Y.Nakazawa, K.Nishino, Y.Hayakawa, K.Kawamura, F.Ishikawa, G.Tanabe, N.Iwai, Y.Nagumo, T.Usui, T.Eguchi. Mutational Biosynthesis of Hitachimycin Analogs Controlled By the Beta-Amino Acid-Selective Adenylation Enzyme Hitb. Acs Chem.Biol. 2021.
ISSN: ESSN 1554-8937
PubMed: 33625847
DOI: 10.1021/ACSCHEMBIO.1C00003