Bromine in PDB 7stu: Crystal Structure of Sulfatase From Pedobacter Yulinensis

The structure of Crystal Structure of Sulfatase From Pedobacter Yulinensis, PDB code: 7stu was solved by A.O'malley, C.R.Schlachter, L.L.Grimes, J.J.Tomashek, A.L.Lee, M.Chruszcz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.22 / 2.23
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.286, 83.286, 115.793, 90, 90, 120
R / Rfree (%)	17.4 / 22.5

The structure of Crystal Structure of Sulfatase From Pedobacter Yulinensis also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Sodium	(Na)	3 atoms

The binding sites of Bromine atom in the Crystal Structure of Sulfatase From Pedobacter Yulinensis (pdb code 7stu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of Sulfatase From Pedobacter Yulinensis, PDB code: 7stu:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Crystal Structure of Sulfatase From Pedobacter Yulinensis


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 Sulfatase From Pedobacter Yulinensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:50.0 occ:1.00 OG1 A:DDZ55 2.9 23.7 1.0 NE2 A:HIS195 3.3 27.9 1.0 NZ A:LYS293 3.4 28.1 1.0 O A:HOH756 3.5 38.2 1.0 CB A:DDZ55 3.7 24.3 1.0 CB A:PHE76 3.8 28.2 1.0 CE1 A:HIS113 3.8 29.1 1.0 CE A:LYS293 3.9 27.8 1.0 CG A:PHE76 4.0 28.6 1.0 CD2 A:HIS195 4.1 27.9 1.0 CE1 A:HIS195 4.4 28.4 1.0 O A:HOH689 4.4 33.7 1.0 CD2 A:PHE76 4.4 29.0 1.0 ND1 A:HIS113 4.5 29.1 1.0 CD1 A:PHE76 4.5 28.6 1.0 OG2 A:DDZ55 4.6 25.5 1.0 NZ A:LYS111 4.6 24.6 1.0 N A:DDZ55 4.7 24.8 1.0 O A:HOH721 4.8 40.1 1.0 NE2 A:HIS113 4.9 29.4 1.0 CA A:DDZ55 4.9 24.9 1.0

Bromine binding site 2 out of 5 in the Crystal Structure of Sulfatase From Pedobacter Yulinensis


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 Sulfatase From Pedobacter Yulinensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:58.2 occ:1.00 NE A:ARG378 3.4 24.7 1.0 NH2 A:ARG378 3.4 25.6 1.0 ND2 A:ASN377 3.5 29.2 1.0 CZ A:ARG378 3.8 24.7 1.0 CB A:ASN377 3.9 27.9 1.0 CZ2 A:TRP295 4.0 26.0 1.0 CG A:ASN377 4.2 29.0 1.0 CG A:ARG378 4.3 25.0 1.0 CH2 A:TRP295 4.3 26.2 1.0 CD A:ARG378 4.5 24.8 1.0

Bromine binding site 3 out of 5 in the Crystal Structure of Sulfatase From Pedobacter Yulinensis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Sulfatase From Pedobacter Yulinensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Br503 b:71.6 occ:1.00 O A:HOH727 3.2 41.4 1.0 N A:GLN2 3.4 47.6 1.0 CA A:MET1 3.9 52.6 1.0 C A:MET1 4.2 49.6 1.0 O A:HOH871 4.2 59.5 1.0 CB A:GLN2 4.2 44.5 1.0 CG A:GLN2 4.2 43.8 1.0 CA A:GLN2 4.3 45.6 1.0 CG A:MET1 4.4 57.5 1.0 OE1 A:GLN2 4.6 43.7 1.0 O A:GLN2 4.6 45.4 1.0 CD A:GLN2 4.7 43.8 1.0 CB A:MET1 4.7 55.2 1.0 N A:MET1 4.9 52.6 1.0 C A:GLN2 5.0 45.2 1.0

Bromine binding site 4 out of 5 in the Crystal Structure of Sulfatase From Pedobacter Yulinensis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Sulfatase From Pedobacter Yulinensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Br504 b:105.1 occ:1.00 C A:ARG418 3.5 39.0 1.0 N A:ALA420 3.5 38.4 1.0 CA A:ARG418 3.5 40.3 1.0 CB A:ALA420 3.7 39.7 1.0 N A:GLU421 3.7 38.6 1.0 N A:PRO419 3.8 39.1 1.0 CD A:PRO419 3.9 40.1 1.0 O A:ARG418 3.9 36.6 1.0 CB A:ARG418 3.9 40.6 1.0 CA A:ALA420 4.0 39.4 1.0 C A:ALA420 4.3 38.8 1.0 C A:PRO419 4.5 38.7 1.0 CG A:ARG418 4.6 42.2 1.0 CB A:GLU421 4.6 40.8 1.0 CG A:PRO419 4.6 40.7 1.0 CA A:PRO419 4.7 38.8 1.0 CA A:GLU421 4.8 38.8 1.0 O A:ASP417 4.9 41.6 1.0 N A:ARG418 4.9 40.7 1.0

Bromine binding site 5 out of 5 in the Crystal Structure of Sulfatase From Pedobacter Yulinensis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Sulfatase From Pedobacter Yulinensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Br505 b:106.6 occ:1.00 O A:HOH618 3.3 43.0 1.0 CA A:LYS427 3.8 35.6 1.0 N A:LYS427 3.9 34.8 1.0 CG A:LYS426 3.9 37.1 1.0 CG A:GLU430 4.0 42.4 1.0 C A:LYS426 4.0 34.5 1.0 O A:LYS426 4.2 33.8 1.0 CB A:LYS427 4.2 38.4 1.0 CB A:GLU430 4.3 40.9 1.0 CB A:LYS426 4.3 35.7 1.0 CD A:LYS426 4.4 39.4 1.0 CE A:LYS426 4.5 41.1 1.0 CD A:LYS427 4.7 42.6 1.0 O A:HOH905 4.8 48.5 1.0 CA A:LYS426 4.9 34.4 1.0 O A:ALA423 4.9 36.1 1.0

C.R.Schlachter, A.O'malley, L.L.Grimes, J.J.Tomashek, M.Chruszcz, L.A.Lee. Purification, Characterization, and Structural Studies of A Sulfatase From Pedobacter Yulinensis . Molecules V. 27 2021.
ISSN: ESSN 1420-3049
PubMed: 35011319
DOI: 10.3390/MOLECULES27010087