Calcium 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:

Bromine	(Br)	5 atoms
Chlorine	(Cl)	11 atoms

The binding sites of Calcium 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 Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose, PDB code: 5gy1:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca701 b:18.6 occ:1.00 O A:GLY222 2.3 19.6 1.0 O A:ASP272 2.3 15.7 1.0 O A:HOH848 2.4 17.6 1.0 OE2 A:GLU226 2.5 16.9 1.0 OG A:SER221 2.5 15.8 1.0 OD2 A:ASP225 2.6 20.0 1.0 OE1 A:GLU226 2.6 19.5 1.0 OD1 A:ASP225 2.6 20.5 1.0 CD A:GLU226 2.9 16.0 1.0 CG A:ASP225 2.9 17.8 1.0 C A:ASP272 3.5 14.7 1.0 C A:GLY222 3.6 18.5 1.0 CB A:SER221 3.7 15.9 1.0 N A:GLY222 4.1 19.6 1.0 C A:SER221 4.3 18.1 1.0 CA A:ASP273 4.3 15.7 1.0 OD1 A:ASP272 4.3 16.5 1.0 N A:ASP273 4.3 14.2 1.0 O A:HOH834 4.4 25.6 1.0 CG A:GLU226 4.4 15.7 1.0 CG A:ASP272 4.4 15.8 1.0 CA A:SER221 4.4 17.3 1.0 CB A:ASP225 4.4 16.6 1.0 OD2 A:ASP272 4.4 17.1 1.0 N A:PHE223 4.5 17.8 1.0 CA A:GLY222 4.5 18.1 1.0 CA A:PHE223 4.5 16.6 1.0 CA A:ASP272 4.6 13.3 1.0 OG A:SER219 4.6 19.9 1.0 N A:SER221 4.6 17.6 1.0 O A:HOH873 4.6 19.2 1.0 N A:GLU226 4.7 15.2 1.0 CB A:ASP273 4.7 13.7 1.0 CB A:ALA169 4.7 14.9 1.0 O A:SER221 4.8 19.3 1.0 O A:HOH920 5.0 34.0 1.0 N A:ASP225 5.0 15.7 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


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 Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca702 b:21.7 occ:1.00 O A:ASP514 2.3 20.5 1.0 OD1 A:ASN595 2.3 24.1 1.0 O A:ASP592 2.3 21.2 1.0 O A:HOH990 2.4 19.1 1.0 OE2 A:GLU517 2.4 22.1 1.0 OD1 A:ASP596 2.5 18.9 1.0 OE1 A:GLU517 2.7 22.3 1.0 CD A:GLU517 2.9 22.1 1.0 CG A:ASN595 3.4 26.6 1.0 C A:ASP592 3.4 21.1 1.0 C A:ASP514 3.5 20.6 1.0 CG A:ASP596 3.5 19.9 1.0 ND2 A:ASN595 3.8 25.2 1.0 OD2 A:ASP596 3.8 20.9 1.0 N A:ASP514 4.2 22.4 1.0 CA A:ASP592 4.3 22.3 1.0 CA A:ASP514 4.3 22.0 1.0 N A:PRO593 4.3 21.8 1.0 N A:ASP592 4.3 20.9 1.0 CB A:ASP514 4.4 22.6 1.0 CG A:GLU517 4.4 21.9 1.0 CA A:PRO593 4.4 21.8 1.0 CB A:ASP592 4.4 22.4 1.0 N A:LEU515 4.5 20.3 1.0 N A:ASP596 4.5 21.4 1.0 CA A:LEU515 4.7 21.5 1.0 CB A:ASN595 4.7 24.4 1.0 C A:ASN595 4.7 22.6 1.0 N A:ASN595 4.8 24.4 1.0 C A:PRO593 4.8 23.3 1.0 CB A:ASP596 4.8 19.2 1.0 CA A:ASN595 4.9 24.1 1.0 CA A:ASP596 5.0 19.9 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellotriose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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 B:Ca702 b:15.1 occ:1.00 O B:GLY222 2.3 15.9 1.0 O B:ASP272 2.3 13.1 1.0 OG B:SER221 2.3 14.9 1.0 OD2 B:ASP225 2.3 16.1 1.0 OE2 B:GLU226 2.4 17.9 1.0 O B:HOH925 2.4 13.8 1.0 OD1 B:ASP225 2.5 15.7 1.0 OE1 B:GLU226 2.6 16.6 1.0 CG B:ASP225 2.8 15.3 1.0 CD B:GLU226 2.8 18.2 1.0 C B:GLY222 3.5 14.4 1.0 C B:ASP272 3.6 13.0 1.0 CB B:SER221 3.7 15.4 1.0 N B:GLY222 4.1 15.9 1.0 CA B:ASP273 4.2 14.0 1.0 C B:SER221 4.3 17.5 1.0 CB B:ASP225 4.3 14.6 1.0 CG B:GLU226 4.3 14.1 1.0 N B:ASP273 4.3 11.1 1.0 OD1 B:ASP272 4.4 14.7 1.0 OD2 B:ASP272 4.4 13.5 1.0 CG B:ASP272 4.4 14.7 1.0 CA B:SER221 4.4 17.0 1.0 N B:PHE223 4.4 13.7 1.0 CA B:PHE223 4.4 14.0 1.0 O B:HOH929 4.4 23.4 1.0 CA B:GLY222 4.5 15.8 1.0 OG B:SER219 4.5 16.4 1.0 O B:HOH886 4.6 16.9 1.0 CA B:ASP272 4.6 12.8 1.0 N B:SER221 4.6 17.7 1.0 CB B:ASP273 4.6 14.7 1.0 N B:GLU226 4.6 16.3 1.0 CB B:ALA169 4.8 11.6 1.0 O B:SER221 4.8 18.0 1.0 N B:ASP225 4.9 14.8 1.0 C B:PHE223 4.9 13.8 1.0 CG B:ASP273 5.0 19.1 1.0 O B:HOH980 5.0 36.9 1.0

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca703 b:20.7 occ:1.00 O B:ASP514 2.3 20.8 1.0 O B:ASP592 2.3 21.1 1.0 OD1 B:ASN595 2.3 22.6 1.0 OD1 B:ASP596 2.3 18.7 1.0 OE2 B:GLU517 2.4 23.0 1.0 O B:HOH913 2.4 16.8 1.0 OE1 B:GLU517 2.7 21.3 1.0 CD B:GLU517 2.9 24.9 1.0 CG B:ASP596 3.4 20.3 1.0 CG B:ASN595 3.4 26.4 1.0 C B:ASP592 3.4 20.5 1.0 C B:ASP514 3.5 20.3 1.0 OD2 B:ASP596 3.8 19.2 1.0 ND2 B:ASN595 3.8 26.3 1.0 N B:ASP514 4.2 19.6 1.0 CA B:ASP514 4.2 21.0 1.0 CA B:ASP592 4.3 21.6 1.0 N B:PRO593 4.4 20.5 1.0 CG B:GLU517 4.4 23.6 1.0 CB B:ASP514 4.4 22.5 1.0 CA B:PRO593 4.4 20.5 1.0 N B:ASP592 4.4 20.8 1.0 N B:ASP596 4.5 21.8 1.0 CB B:ASP592 4.5 22.4 1.0 N B:LEU515 4.5 18.3 1.0 CB B:ASP596 4.7 19.9 1.0 C B:ASN595 4.7 25.0 1.0 CA B:LEU515 4.7 18.5 1.0 CB B:ASN595 4.7 26.4 1.0 C B:PRO593 4.8 22.6 1.0 N B:ASN595 4.8 24.7 1.0 CA B:ASP596 4.9 20.9 1.0 CA B:ASN595 5.0 25.4 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