Bromine in PDB 5gy1: Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose

The structure of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose, PDB code: 5gy1 was solved by W.Y.Jeng, C.I.Liu, A.H.J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.94 / 1.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.546, 108.623, 137.716, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18.4

The structure of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose also contains other interesting chemical elements:

Chlorine	(Cl)	11 atoms
Calcium	(Ca)	4 atoms

The binding sites of Bromine atom in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose (pdb code 5gy1). 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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose, PDB code: 5gy1:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br706 b:45.3 occ:1.00 N A:GLU404 3.5 22.2 1.0 O A:HOH1162 3.5 33.3 1.0 CA A:PRO403 3.6 22.2 1.0 CG A:GLU404 4.0 32.5 1.0 CB A:PRO403 4.0 20.9 1.0 C A:PRO403 4.1 22.4 1.0 CG2 A:ILE402 4.3 24.8 1.0 CB A:GLU404 4.4 26.1 1.0 CA A:GLU404 4.6 23.2 1.0 CD A:GLU404 4.7 43.2 1.0 N A:PRO403 4.8 21.4 1.0 CA A:ILE402 5.0 24.0 1.0

Bromine binding site 2 out of 5 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br708 b:33.4 occ:1.00 O A:HOH1066 3.0 19.9 1.0 C A:ALA79 3.3 15.8 1.0 CB A:ALA79 3.4 16.0 1.0 N A:ALA79 3.4 13.8 1.0 N A:ALA77 3.5 13.0 1.0 CA A:ALA79 3.6 14.8 1.0 NE2 A:HIS145 3.6 25.1 1.0 N A:HIS80 3.6 14.7 1.0 O A:ALA79 3.7 15.3 1.0 N A:VAL81 3.7 11.3 1.0 CB A:ASP76 3.9 14.2 1.0 N A:ASP76 4.1 12.6 1.0 O A:VAL81 4.1 14.3 1.0 CB A:ALA77 4.1 11.3 1.0 CA A:ALA77 4.2 12.4 1.0 CB A:VAL81 4.2 11.0 1.0 CA A:ASP76 4.3 13.9 1.0 CE1 A:HIS145 4.3 27.0 1.0 C A:ALA77 4.3 13.2 1.0 C A:ASP76 4.4 13.9 1.0 N A:GLY78 4.4 12.2 1.0 CA A:VAL81 4.4 10.9 1.0 CD2 A:HIS145 4.5 24.0 1.0 CA A:HIS80 4.5 14.3 1.0 C A:HIS80 4.6 13.2 1.0 CG2 A:VAL81 4.6 11.2 1.0 CE2 A:PHE83 4.7 13.1 1.0 C A:GLY78 4.7 14.0 1.0 OD2 A:ASP76 4.7 15.4 1.0 C A:VAL81 4.7 11.9 1.0 CL A:CL709 4.8 29.5 1.0 CG A:ASP76 4.9 17.3 1.0 O A:ALA77 4.9 14.0 1.0 CD2 A:PHE83 4.9 11.3 1.0 OD1 A:ASP144 5.0 20.0 1.0

Bromine binding site 3 out of 5 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br710 b:36.3 occ:1.00 O A:HOH851 3.2 28.5 1.0 N A:LYS589 3.4 19.1 1.0 CD2 A:PHE590 3.6 20.3 1.0 N A:PHE590 4.0 21.2 1.0 CA A:LYS589 4.1 22.0 1.0 CB A:LYS589 4.1 21.1 1.0 C A:LYS589 4.2 22.1 1.0 CA A:THR588 4.3 18.7 1.0 CB A:THR588 4.3 20.4 1.0 CB A:PHE590 4.3 19.8 1.0 C A:THR588 4.4 19.7 1.0 CG A:PHE590 4.5 19.0 1.0 CE2 A:PHE590 4.5 15.3 1.0 CG A:LYS589 4.7 23.2 1.0 CA A:PHE590 4.7 19.3 1.0 CG2 A:THR588 4.8 18.6 1.0 O A:LYS589 5.0 26.0 1.0

Bromine binding site 4 out of 5 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose within 5.0Å range: probe atom residue distance (Å) B Occ B:Br701 b:39.6 occ:1.00 CA B:GLY165 3.9 15.9 1.0 CG2 B:THR209 4.1 16.4 1.0 CE B:LYS166 4.2 25.2 1.0 CG B:LYS166 4.2 16.2 1.0 C B:GLY165 4.3 16.1 1.0 CD B:LYS166 4.4 20.1 1.0 CB B:SER133 4.4 19.0 1.0 N B:LYS166 4.4 13.8 1.0 CB B:THR209 4.5 17.6 1.0 O B:HOH1077 4.7 54.2 1.0 O B:VAL164 4.7 15.3 1.0 N B:GLY165 4.8 14.4 1.0 OG1 B:THR209 4.8 16.0 1.0 CB B:LYS166 4.8 14.2 1.0 O B:HOH1004 4.9 25.6 1.0

Bromine binding site 5 out of 5 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose within 5.0Å range: probe atom residue distance (Å) B Occ B:Br709 b:49.9 occ:1.00 O B:HOH1146 3.5 29.9 1.0 N B:GLU404 3.5 20.2 1.0 CA B:PRO403 3.7 20.6 1.0 CB B:PRO403 4.0 21.0 1.0 CG B:GLU404 4.1 31.9 1.0 C B:PRO403 4.1 20.8 1.0 CB B:GLU404 4.4 24.2 1.0 CG2 B:ILE402 4.5 25.1 1.0 CA B:GLU404 4.6 22.8 1.0 CD B:GLU404 4.8 43.5 1.0 N B:PRO403 4.9 19.9 1.0

W.Y.Jeng, C.I.Liu, T.J.Lu, H.J.Lin, N.C.Wang, A.H.Wang. Crystal Structures of the C-Terminally Truncated Endoglucanase CEL9Q From Clostridium Thermocellum Complexed with Cellodextrins and Tris. Chembiochem V. 20 295 2019.
ISSN: ESSN 1439-7633
PubMed: 30609216
DOI: 10.1002/CBIC.201800789