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Chlorine in PDB 5gxy: Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris

Protein crystallography data

The structure of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris, PDB code: 5gxy 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) 27.74 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 108.216, 108.822, 139.816, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 18.7

Other elements in 5gxy:

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

Bromine (Br) 6 atoms
Calcium (Ca) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris (pdb code 5gxy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris, PDB code: 5gxy:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 5gxy

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Chlorine binding site 1 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl703

b:43.6
occ:1.00
 CA A:GLY165 3.9 21.3 1.0
CG A:LYS166 4.1 30.1 1.0
C A:GLY165 4.2 21.2 1.0
CG2 A:THR209 4.3 24.6 1.0
N A:LYS166 4.4 21.1 1.0
CE A:LYS166 4.4 40.3 1.0
CD A:LYS166 4.4 34.2 1.0
CB A:SER133 4.5 26.7 1.0
N A:GLY165 4.5 22.3 1.0
CB A:THR209 4.6 23.0 1.0
O A:VAL164 4.6 22.8 1.0
OG1 A:THR209 4.9 23.6 1.0
CB A:LYS166 4.9 23.8 1.0
C A:VAL164 4.9 22.0 1.0
O A:GLY165 4.9 20.6 1.0

Chlorine binding site 2 out of 9 in 5gxy

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Chlorine binding site 2 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:18.5
occ:1.00
 O A:HOH1419 2.8 37.5 1.0
O A:HOH1110 3.0 22.4 1.0
O A:HOH1315 3.2 24.5 1.0
CG A:GLN305 3.3 17.1 1.0
CG A:LYS353 3.7 23.4 1.0
N A:GLN305 3.7 14.8 1.0
CD A:PRO304 3.7 13.3 1.0
CB A:THR303 3.7 13.2 1.0
CD A:LYS353 3.8 25.1 1.0
CB A:GLN305 3.9 16.5 1.0
O A:HOH1269 3.9 45.3 1.0
N A:PRO304 4.0 12.6 1.0
OG1 A:THR303 4.0 13.2 1.0
O A:HOH1212 4.3 27.9 1.0
CB A:PRO304 4.4 13.3 1.0
CA A:GLN305 4.4 14.7 1.0
O A:HOH1381 4.5 41.6 1.0
CG2 A:THR303 4.5 12.0 1.0
CG A:PRO304 4.5 15.2 1.0
C A:PRO304 4.6 13.5 1.0
CA A:PRO304 4.6 13.0 1.0
CD A:GLN305 4.6 22.1 1.0
C A:THR303 4.6 12.9 1.0
O A:HOH1338 4.7 23.8 1.0
CA A:THR303 4.8 12.8 1.0
NE2 A:GLN305 4.8 21.1 1.0
CB A:LYS353 4.8 18.8 1.0
O A:HOH1120 4.8 20.8 1.0
O A:HOH1361 4.9 36.1 1.0

Chlorine binding site 3 out of 9 in 5gxy

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Chlorine binding site 3 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:32.6
occ:1.00
 OD1 A:ASP343 3.1 28.0 1.0
NH2 A:ARG450 3.8 24.1 1.0
NZ A:LYS351 3.9 25.1 1.0
CE A:LYS351 3.9 25.6 1.0
O A:ALA342 4.0 21.8 1.0
CB A:ALA342 4.0 19.7 1.0
C A:ALA342 4.0 20.8 1.0
N A:ASP343 4.2 21.2 1.0
CG A:ASP343 4.3 24.3 1.0
CA A:ASP343 4.3 22.0 1.0
CD2 A:TYR355 4.3 20.5 1.0
O A:HOH1239 4.5 43.0 1.0
CB A:LYS351 4.5 23.5 1.0
CB A:TYR355 4.7 16.9 1.0
CA A:ALA342 4.7 19.7 1.0
CG A:LYS351 4.7 25.5 1.0
O A:LYS351 4.7 20.8 1.0
CG A:TYR355 4.9 19.3 1.0
CD A:LYS351 4.9 25.5 1.0
CB A:ASP343 5.0 22.8 1.0

Chlorine binding site 4 out of 9 in 5gxy

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Chlorine binding site 4 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl706

b:19.9
occ:1.00
 O A:HOH1023 3.4 13.0 1.0
O A:HOH1005 3.5 15.3 1.0
O A:HOH1231 3.5 30.4 1.0
O A:HOH1383 3.6 33.9 1.0
O A:GLN385 4.0 15.4 1.0
O A:HOH886 4.0 28.2 1.0
CA A:GLN385 4.0 14.9 1.0
CA A:VAL409 4.1 11.8 1.0
CG1 A:VAL409 4.1 11.7 1.0
O A:HIS408 4.1 12.9 1.0
CB A:GLN385 4.1 14.9 1.0
CG A:GLN385 4.2 17.6 1.0
CG2 A:VAL409 4.2 15.5 1.0
O A:HOH1402 4.2 25.7 1.0
CB A:VAL409 4.3 12.3 1.0
CG1 A:VAL377 4.4 11.5 1.0
C A:GLN385 4.4 13.7 1.0
O A:PRO384 4.7 14.6 1.0
NE2 A:GLN385 4.7 23.4 1.0
C A:HIS408 4.8 12.1 1.0
N A:VAL409 4.8 12.2 1.0
N A:LEU410 4.9 10.3 1.0
CB A:HIS406 4.9 13.4 1.0
O A:HOH1117 4.9 15.8 1.0
CD A:GLN385 5.0 25.5 1.0

Chlorine binding site 5 out of 9 in 5gxy

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Chlorine binding site 5 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl707

b:36.2
occ:1.00
 N A:GLU404 3.4 18.4 1.0
O A:HOH1275 3.6 24.6 1.0
CA A:PRO403 3.7 17.1 1.0
C A:PRO403 4.1 17.8 1.0
CB A:PRO403 4.2 17.9 1.0
CG A:GLU404 4.2 27.7 1.0
O A:HOH1455 4.3 43.3 1.0
CB A:GLU404 4.3 21.1 1.0
CA A:GLU404 4.4 19.4 1.0
CG2 A:ILE402 4.5 21.0 1.0
OE1 A:GLU404 4.7 41.2 1.0
CD A:GLU404 4.7 38.4 1.0
CA A:ILE402 4.8 18.7 1.0
N A:PRO403 4.9 17.6 1.0

Chlorine binding site 6 out of 9 in 5gxy

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Chlorine binding site 6 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl704

b:26.4
occ:1.00
 NE2 B:GLN305 2.5 33.2 1.0
O B:HOH1005 2.9 19.3 1.0
CG B:GLN305 3.0 22.6 1.0
CD B:GLN305 3.2 33.1 1.0
N B:GLN305 3.3 16.3 1.0
CB B:GLN305 3.4 17.5 1.0
CD B:PRO304 3.6 15.5 1.0
CG B:LYS353 3.7 15.3 1.0
CB B:THR303 3.7 14.2 1.0
CD B:LYS353 3.9 21.7 1.0
N B:PRO304 3.9 15.6 1.0
OG1 B:THR303 4.0 15.1 1.0
CA B:GLN305 4.0 16.5 1.0
CB B:PRO304 4.2 18.7 1.0
O B:HOH1334 4.2 23.2 1.0
C B:PRO304 4.2 17.1 1.0
CG B:PRO304 4.3 19.0 1.0
CA B:PRO304 4.3 16.9 1.0
OE1 B:GLN305 4.3 39.4 1.0
O B:HOH1085 4.4 36.6 1.0
C B:THR303 4.5 13.7 1.0
CG2 B:THR303 4.6 15.2 1.0
CA B:THR303 4.7 13.7 1.0
O B:HOH1365 4.7 21.8 1.0
O B:HOH1041 4.9 20.9 1.0
CB B:LYS353 5.0 14.9 1.0

Chlorine binding site 7 out of 9 in 5gxy

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Chlorine binding site 7 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl705

b:25.7
occ:1.00
 O B:HOH887 3.1 35.8 1.0
OD1 B:ASP343 3.2 27.9 1.0
NH2 B:ARG450 3.7 25.4 1.0
CE B:LYS351 3.8 20.1 1.0
NZ B:LYS351 3.9 19.2 1.0
CB B:ALA342 4.1 13.6 1.0
O B:ALA342 4.2 14.5 1.0
C B:ALA342 4.2 14.3 1.0
N B:ASP343 4.3 13.3 1.0
CG B:ASP343 4.3 21.0 1.0
CB B:LYS351 4.4 16.8 1.0
CA B:ASP343 4.4 16.7 1.0
CD2 B:TYR355 4.5 19.8 1.0
CG B:LYS351 4.7 19.1 1.0
CA B:ALA342 4.8 12.8 1.0
CD B:LYS351 4.8 18.8 1.0
O B:LYS351 4.9 16.6 1.0
CB B:TYR355 4.9 15.0 1.0
CZ B:ARG450 4.9 25.5 1.0

Chlorine binding site 8 out of 9 in 5gxy

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Chlorine binding site 8 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:13.8
occ:1.00
 O B:HOH1029 3.4 12.3 1.0
O B:HOH922 3.5 11.7 1.0
O B:HOH1469 3.5 34.6 1.0
O B:HOH1231 3.6 28.4 1.0
O B:HOH972 3.8 26.5 1.0
O B:GLN385 4.0 9.5 1.0
CA B:GLN385 4.1 9.6 1.0
CG2 B:VAL409 4.1 14.1 1.0
CG1 B:VAL409 4.1 10.1 1.0
CA B:VAL409 4.2 10.3 1.0
O B:HIS408 4.2 11.2 1.0
CG B:GLN385 4.2 14.7 1.0
CB B:GLN385 4.3 12.0 1.0
CG1 B:VAL377 4.3 9.7 1.0
O B:HOH1485 4.3 28.4 1.0
CB B:VAL409 4.3 10.6 1.0
C B:GLN385 4.5 9.3 1.0
O B:PRO384 4.6 11.7 1.0
OE1 B:GLN385 4.8 24.0 1.0
C B:HIS408 4.9 10.0 1.0
N B:VAL409 4.9 10.9 1.0
O B:HOH1006 4.9 10.7 1.0
CB B:HIS406 4.9 9.9 1.0
N B:LEU410 5.0 10.0 1.0

Chlorine binding site 9 out of 9 in 5gxy

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Chlorine binding site 9 out of 9 in the Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Endoglucanase Celq From Clostridium Thermocellum Complexed with Cellobiose and Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl707

b:26.4
occ:1.00
 N B:GLU404 3.4 13.8 1.0
O B:HOH1339 3.5 21.6 1.0
CA B:PRO403 3.6 13.4 1.0
CG B:GLU404 3.8 21.4 1.0
C B:PRO403 4.0 14.2 1.0
CB B:PRO403 4.1 14.8 1.0
CB B:GLU404 4.3 16.0 1.0
CG2 B:ILE402 4.4 17.2 1.0
CA B:GLU404 4.5 14.2 1.0
CD B:GLU404 4.6 32.3 1.0
O B:HOH997 4.7 34.3 1.0
OE2 B:GLU404 4.8 35.7 1.0
N B:PRO403 4.8 14.0 1.0
CA B:ILE402 4.9 14.6 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: Fri Jul 26 08:37:50 2024

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