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

Protein crystallography data

The structure of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Cellotriose, PDB code: 5gxz 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) 28.34 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 108.045, 108.668, 139.625, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 23.4

Other elements in 5gxz:

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

Chlorine (Cl) 6 atoms
Calcium (Ca) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Cellotriose (pdb code 5gxz). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Cellotriose, PDB code: 5gxz:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 5gxz

Go back to Bromine Binding Sites List in 5gxz
Bromine binding site 1 out of 6 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and 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 Cellobiose and Cellotriose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br707

b:41.8
occ:1.00
 CD2 A:LEU460 3.3 31.8 1.0
CD A:PRO465 3.8 27.3 1.0
O A:HOH859 3.8 49.6 1.0
CG A:PRO465 3.9 27.4 1.0
CG A:LEU460 4.1 30.4 1.0
N A:PHE463 4.2 29.9 1.0
CA A:PHE463 4.2 28.1 1.0
CB A:LEU460 4.3 29.6 1.0
C A:ASN462 4.3 31.4 1.0
CB A:PHE463 4.3 27.2 1.0
CB A:PRO465 4.3 27.4 1.0
O A:HOH928 4.4 29.1 1.0
O A:ASN462 4.5 31.1 1.0
N A:PRO465 4.5 27.6 1.0
CB A:ASN462 4.7 33.2 1.0
N A:ASN462 4.8 31.0 1.0
O A:HOH1383 4.8 42.7 1.0
CA A:ASN462 4.8 32.5 1.0
CD1 A:PHE463 4.9 23.2 1.0
O A:HOH803 5.0 34.3 1.0

Bromine binding site 2 out of 6 in 5gxz

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Bromine binding site 2 out of 6 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and 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 Cellobiose and Cellotriose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br708

b:42.0
occ:1.00
 O A:GLY628 3.4 49.1 1.0
N A:VAL625 3.7 31.7 1.0
C A:GLY628 3.7 48.8 1.0
CA A:GLU624 3.9 31.4 1.0
CE A:LYS620 4.1 27.9 1.0
CA A:GLY628 4.2 48.6 1.0
CB A:GLU624 4.2 31.7 1.0
O A:VAL625 4.3 33.7 1.0
C A:GLU624 4.3 30.8 1.0
CG A:GLU624 4.5 36.1 1.0
O A:GLY623 4.6 30.4 1.0
NZ A:LYS620 4.6 30.0 1.0
CA A:VAL625 4.6 32.3 1.0
CB A:VAL625 4.7 32.3 1.0
O A:HOH1137 4.7 43.3 1.0
CD A:LYS620 4.9 31.9 1.0
C A:VAL625 5.0 34.6 1.0
N A:GLY628 5.0 48.1 1.0

Bromine binding site 3 out of 6 in 5gxz

Go back to Bromine Binding Sites List in 5gxz
Bromine binding site 3 out of 6 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and 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 Cellobiose and Cellotriose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br714

b:36.1
occ:1.00
 O A:HOH918 3.3 34.3 1.0
N A:LYS589 3.5 26.2 1.0
CD2 A:PHE590 3.7 25.7 1.0
N A:PHE590 4.0 27.2 1.0
CA A:LYS589 4.2 27.9 1.0
CA A:THR588 4.3 26.0 1.0
CB A:LYS589 4.3 28.8 1.0
CB A:THR588 4.3 25.9 1.0
C A:THR588 4.4 25.9 1.0
C A:LYS589 4.4 27.4 1.0
CE2 A:PHE590 4.4 27.3 1.0
CB A:PHE590 4.5 25.8 1.0
CG A:PHE590 4.5 26.1 1.0
CG2 A:THR588 4.7 25.8 1.0
CA A:PHE590 4.8 27.0 1.0
CG A:LYS589 4.8 30.5 1.0
CE1 A:TYR523 4.8 25.0 1.0
CB A:ALA521 4.9 31.7 1.0

Bromine binding site 4 out of 6 in 5gxz

Go back to Bromine Binding Sites List in 5gxz
Bromine binding site 4 out of 6 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and 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 Cellobiose and Cellotriose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br703

b:24.8
occ:1.00
 CA B:GLY165 3.9 15.4 1.0
CG2 B:THR209 4.1 22.1 1.0
CG B:LYS166 4.2 16.7 1.0
CB B:SER133 4.3 19.6 1.0
C B:GLY165 4.3 14.8 1.0
N B:LYS166 4.4 13.6 1.0
CD B:LYS166 4.5 19.5 1.0
CE B:LYS166 4.5 20.4 1.0
CB B:THR209 4.5 22.1 1.0
OG1 B:THR209 4.8 21.1 1.0
N B:GLY165 4.9 15.0 1.0
O B:VAL164 4.9 16.0 1.0
OG B:SER133 5.0 17.4 1.0
O B:HOH909 5.0 27.6 1.0
CB B:LYS166 5.0 14.8 1.0

Bromine binding site 5 out of 6 in 5gxz

Go back to Bromine Binding Sites List in 5gxz
Bromine binding site 5 out of 6 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and 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 Cellobiose and Cellotriose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br706

b:44.6
occ:1.00
 CD1 B:LEU460 3.7 36.8 1.0
CD B:PRO465 3.9 24.2 1.0
CG B:PRO465 4.0 23.8 1.0
O B:HOH982 4.1 33.9 1.0
O B:ASN462 4.2 32.0 1.0
CA B:PHE463 4.3 26.1 1.0
CB B:LEU460 4.3 32.0 1.0
C B:ASN462 4.3 30.4 1.0
CB B:PHE463 4.4 25.5 1.0
N B:PHE463 4.4 28.3 1.0
CB B:PRO465 4.4 24.6 1.0
CG B:LEU460 4.6 33.4 1.0
N B:PRO465 4.7 24.4 1.0
CD1 B:PHE463 4.8 18.2 1.0
N B:ASN462 4.9 31.4 1.0

Bromine binding site 6 out of 6 in 5gxz

Go back to Bromine Binding Sites List in 5gxz
Bromine binding site 6 out of 6 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Cellotriose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Cellotriose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br707

b:50.1
occ:1.00
 N B:VAL625 3.6 40.0 1.0
CA B:GLU624 3.8 37.2 1.0
CB B:GLU624 4.2 37.3 1.0
CE B:LYS620 4.2 29.7 1.0
C B:GLU624 4.2 38.0 1.0
NZ B:LYS620 4.3 29.3 1.0
O B:VAL625 4.3 41.8 1.0
CB B:VAL625 4.5 41.1 1.0
CA B:VAL625 4.5 41.2 1.0
O B:GLY623 4.6 33.8 1.0
CG B:GLU624 4.6 40.8 1.0
O B:GLY627 4.7 51.9 1.0
O B:HOH1362 4.7 38.1 1.0
CA B:GLY628 4.8 53.6 1.0
C B:VAL625 4.9 42.7 1.0

Reference:

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
Page generated: Wed Jul 10 23:45:00 2024

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