Calcium 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:

Bromine

(Br)

2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Hitb in Complex with (S)-Beta-3-Br-Phenylalanine Sulfamoyladenosine, PDB code: 7dq6:
Jump to Calcium binding site number: 1; 2;

Calcium 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 Calcium with other atoms in the Ca 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:Ca602 b:72.3 occ:1.00 O B:LEU399 2.4 57.7 1.0 OD2 A:ASP73 2.5 63.2 1.0 OD1 A:ASP73 2.6 68.4 1.0 CG A:ASP73 2.9 60.5 1.0 C B:LEU399 3.6 58.2 1.0 O A:VAL72 4.2 52.0 1.0 CB A:ASP73 4.4 54.3 1.0 OD2 A:ASP71 4.4 56.1 1.0 CA B:LEU399 4.4 56.0 1.0 OD1 A:ASP74 4.4 50.3 1.0 CB B:LEU399 4.5 57.0 1.0 N B:ASP400 4.6 59.1 1.0 CA B:ASP400 4.8 58.2 1.0 CB B:ASP400 5.0 59.9 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca602 b:75.3 occ:1.00 O A:LEU399 2.5 62.6 1.0 OD2 B:ASP73 2.7 64.8 1.0 OD1 B:ASP73 2.8 69.1 1.0 CG B:ASP73 3.1 62.5 1.0 C A:LEU399 3.7 60.5 1.0 CA A:LEU399 4.4 60.0 1.0 O B:VAL72 4.5 55.1 1.0 CB A:LEU399 4.5 60.4 1.0 OD1 B:ASP74 4.6 63.2 1.0 CB B:ASP73 4.6 59.0 1.0 OD2 B:ASP71 4.7 58.0 1.0 N A:ASP400 4.7 61.7 1.0 CA A:ASP400 5.0 61.5 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