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Bromine in PDB 2wdu: Fasciola Hepatica Sigma Class Gst

Enzymatic activity of Fasciola Hepatica Sigma Class Gst

All present enzymatic activity of Fasciola Hepatica Sigma Class Gst:
2.5.1.18;

Protein crystallography data

The structure of Fasciola Hepatica Sigma Class Gst, PDB code: 2wdu was solved by K.Line, M.N.Isupov, E.J.Lacourse, P.M.Brophy, J.A.Littlechild, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 64.42 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.947, 87.419, 93.988, 90.00, 90.00, 90.00
R / Rfree (%) 19.088 / 22.384

Bromine Binding Sites:

The binding sites of Bromine atom in the Fasciola Hepatica Sigma Class Gst (pdb code 2wdu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Fasciola Hepatica Sigma Class Gst, PDB code: 2wdu:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 2wdu

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Bromine binding site 1 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1215

b:15.9
occ:0.50
 BR A:BR1218 3.0 35.9 0.5
OG1 A:THR168 3.2 15.3 1.0
NH2 A:ARG206 3.3 19.2 1.0
NH1 A:ARG206 3.4 19.6 1.0
CE1 A:PHE164 3.6 17.4 1.0
CB A:THR168 3.7 14.2 1.0
CD1 A:PHE164 3.8 16.4 1.0
CA A:THR165 3.8 11.3 1.0
CZ A:ARG206 3.8 19.3 1.0
CG2 A:THR165 3.9 11.6 1.0
CG2 A:THR168 4.0 15.4 1.0
CB A:THR165 4.2 13.5 1.0
CG A:GLU18 4.3 18.1 1.0
N A:THR165 4.5 11.1 1.0
CD1 A:LEU22 4.6 17.5 1.0
CD A:ARG14 4.6 18.9 1.0
O A:PHE164 4.6 13.3 1.0
CD2 A:LEU203 4.7 23.1 1.0
O A:HOH2170 4.7 35.1 1.0
O A:THR165 4.7 13.5 1.0
C A:THR165 4.8 8.8 1.0
CZ A:PHE164 4.8 16.1 1.0
C A:PHE164 4.8 10.8 1.0

Bromine binding site 2 out of 8 in 2wdu

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Bromine binding site 2 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1216

b:26.5
occ:0.50
 OG A:SER140 2.9 12.2 0.5
OG A:SER140 3.3 25.4 0.5
CA A:PHE182 3.4 16.2 1.0
N A:LYS184 3.4 20.3 1.0
C A:PHE182 3.4 18.6 1.0
CB A:LYS184 3.6 23.4 1.0
N A:PRO183 3.7 24.0 1.0
CB A:SER140 3.8 14.6 0.5
CB A:PHE182 3.9 14.6 1.0
CD2 A:PHE182 3.9 14.9 1.0
O A:PHE182 3.9 15.8 1.0
CB A:SER140 3.9 17.1 0.5
N A:LEU185 3.9 13.2 1.0
CD A:PRO183 3.9 25.9 1.0
CG A:LYS184 4.0 29.0 1.0
CA A:LYS184 4.0 19.5 1.0
O A:HOH2182 4.2 30.9 1.0
CD A:LYS184 4.2 32.6 1.0
O A:HOH2149 4.3 25.4 1.0
CG A:PHE182 4.4 10.7 1.0
C A:PRO183 4.4 18.0 1.0
C A:LYS184 4.4 17.6 1.0
CG A:LEU185 4.4 12.2 1.0
CA A:PRO183 4.7 25.9 1.0
CG A:PRO183 4.7 21.9 1.0
N A:PHE182 4.8 14.6 1.0
O A:LYS181 4.8 18.1 1.0
CB A:LEU185 4.9 13.1 1.0
CA A:SER140 5.0 16.3 0.5
CA A:SER140 5.0 14.6 0.5
CD1 A:LEU185 5.0 15.5 1.0

Bromine binding site 3 out of 8 in 2wdu

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Bromine binding site 3 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1217

b:25.2
occ:0.50
 O A:HOH2032 2.9 35.6 1.0
NZ A:LYS181 3.2 23.3 1.0
O A:HOH2181 3.2 52.8 1.0
O A:HOH2176 3.5 42.8 1.0
O A:HOH2085 3.7 47.2 1.0
CB A:GLN180 3.7 25.3 1.0
CE A:LYS181 3.9 14.4 1.0
CD A:LYS181 3.9 18.9 1.0
CG A:GLN180 4.0 24.9 1.0
CA A:PHE177 4.1 21.3 1.0
CD1 A:PHE177 4.2 20.9 1.0
O A:GLY176 4.4 27.4 1.0
N A:PHE177 4.5 22.5 1.0
C A:GLY176 4.6 24.4 1.0
CB A:PHE177 4.8 21.8 1.0
O A:PHE177 4.8 20.5 1.0
CE A:LYS128 4.9 31.8 1.0
CG A:PHE177 5.0 23.7 1.0
C A:PHE177 5.0 19.8 1.0

Bromine binding site 4 out of 8 in 2wdu

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Bromine binding site 4 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1218

b:35.9
occ:0.50
 BR A:BR1215 3.0 15.9 0.5
NH2 A:ARG14 3.1 20.2 1.0
CE1 A:HIS169 3.3 11.9 1.0
O A:THR165 3.3 13.5 1.0
O A:HOH2022 3.4 15.4 1.0
NE2 A:HIS169 3.6 16.2 1.0
CD A:ARG14 3.6 18.9 1.0
CB A:THR168 3.7 14.2 1.0
ND1 A:HIS169 3.7 16.7 1.0
CA A:THR165 3.8 11.3 1.0
CG2 A:THR168 3.8 15.4 1.0
CB A:THR165 3.8 13.5 1.0
C A:THR165 3.9 8.8 1.0
CB A:ARG14 4.1 16.1 1.0
CZ A:ARG14 4.1 20.1 1.0
CD2 A:HIS169 4.2 12.3 1.0
CG A:HIS169 4.3 10.5 1.0
OG1 A:THR168 4.3 15.3 1.0
NE A:ARG14 4.3 18.7 1.0
CG A:ARG14 4.3 16.6 1.0
CG2 A:THR165 4.5 11.6 1.0
CG A:GLU18 4.5 18.1 1.0
N A:HIS169 4.7 12.4 1.0
CB A:GLU18 4.7 13.3 1.0
CA A:THR168 4.9 12.9 1.0
NH2 A:ARG206 4.9 19.2 1.0

Bromine binding site 5 out of 8 in 2wdu

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Bromine binding site 5 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1214

b:19.9
occ:0.50
 OE2 B:GLU18 0.9 2.0 0.3
CD B:GLU18 1.5 16.5 0.3
OE1 B:GLU18 1.9 21.4 0.3
OH B:TYR202 3.0 21.9 1.0
CG B:GLU18 3.0 19.0 0.3
O B:HOH2029 3.0 32.9 1.0
O B:HOH2061 3.5 28.9 1.0
NH2 B:ARG206 3.5 20.9 1.0
CD B:ARG206 3.5 28.7 1.0
CG B:GLU18 3.6 10.6 0.7
CD B:ARG21 3.6 11.5 1.0
NH2 B:ARG21 3.7 13.6 1.0
CZ B:TYR202 3.9 25.3 1.0
CE2 B:TYR202 3.9 25.2 1.0
CB B:GLU18 4.0 14.5 0.3
CG B:ARG14 4.2 17.9 1.0
CB B:GLU18 4.3 13.2 0.7
CB B:ARG21 4.3 11.4 1.0
CA B:GLU18 4.4 13.0 0.3
CA B:GLU18 4.4 12.6 0.7
CZ B:ARG206 4.4 30.4 1.0
NE B:ARG206 4.4 21.1 1.0
CD B:GLU18 4.5 14.2 0.7
NE B:ARG21 4.5 14.9 1.0
CG B:ARG206 4.5 28.1 1.0
CG B:ARG21 4.5 7.9 1.0
CZ B:ARG21 4.6 10.8 1.0
OE1 B:GLU18 4.6 15.8 0.7
O B:HOH2247 4.9 29.7 1.0
CA B:ARG14 5.0 12.3 1.0
O B:HOH2243 5.0 17.1 1.0

Bromine binding site 6 out of 8 in 2wdu

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Bromine binding site 6 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1215

b:53.5
occ:0.50
 OD1 B:ASP62 1.0 39.6 0.5
CG B:ASP62 1.8 42.7 0.5
OD2 B:ASP62 2.4 38.8 0.5
CB B:ASP62 3.1 42.0 0.5
N B:ASP62 3.2 41.3 1.0
CB B:ASP62 3.2 43.1 0.5
N B:LYS64 3.4 27.5 1.0
N B:GLY63 3.5 39.0 1.0
CA B:ASP62 3.5 41.7 0.5
CA B:ASP62 3.5 42.1 0.5
C B:GLY60 3.5 31.7 1.0
CA B:GLY60 3.5 27.9 1.0
CB B:LYS64 3.6 30.6 1.0
C B:ASP62 3.7 41.7 1.0
N B:PRO61 3.8 38.5 1.0
O B:GLY60 3.9 32.0 1.0
CA B:LYS64 4.1 28.0 1.0
CD B:PRO61 4.2 38.1 1.0
N B:GLY60 4.2 25.6 1.0
C B:PRO61 4.3 40.7 1.0
C B:GLY63 4.4 31.6 1.0
CA B:GLY63 4.5 34.2 1.0
CG B:ASP62 4.5 44.1 0.5
O B:LYS64 4.6 22.8 1.0
CA B:PRO61 4.6 39.1 1.0
O B:ASP62 4.7 41.8 1.0
CE B:LYS64 4.9 46.1 1.0
C B:LYS64 4.9 23.4 1.0
CG B:LYS64 4.9 36.3 1.0
OD2 B:ASP62 5.0 42.9 0.5

Bromine binding site 7 out of 8 in 2wdu

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Bromine binding site 7 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1216

b:16.9
occ:0.30
 OE1 B:GLU18 2.2 15.8 0.7
O B:HOH2030 3.1 18.4 1.0
CD B:GLU18 3.2 14.2 0.7
NH1 B:ARG206 3.3 25.4 1.0
OG1 B:THR168 3.3 19.2 1.0
OE2 B:GLU18 3.4 11.3 0.7
CE2 B:PHE164 3.5 20.9 1.0
NH2 B:ARG206 3.6 20.9 1.0
CB B:THR168 3.7 16.7 1.0
CZ B:ARG206 3.9 30.4 1.0
CD2 B:PHE164 3.9 21.7 1.0
CG2 B:THR168 4.0 18.6 1.0
CA B:THR165 4.1 9.5 1.0
CG2 B:THR165 4.1 11.1 1.0
CD B:ARG14 4.4 19.8 1.0
CB B:THR165 4.5 12.4 1.0
CZ B:PHE164 4.5 20.7 1.0
CG B:GLU18 4.6 10.6 0.7
CD2 B:LEU203 4.7 23.4 1.0
O B:THR165 4.7 15.0 1.0
O B:PHE164 4.8 11.0 1.0
N B:THR165 4.8 11.5 1.0
NH2 B:ARG14 4.8 19.6 1.0
CD1 B:LEU22 4.9 14.4 1.0
O B:HOH2246 4.9 39.7 1.0
C B:THR165 4.9 14.1 1.0

Bromine binding site 8 out of 8 in 2wdu

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Bromine binding site 8 out of 8 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1217

b:28.1
occ:0.50
 O B:HOH2016 3.0 18.1 1.0
O B:HOH2023 3.1 31.3 1.0
N B:MET38 3.5 20.2 1.0
CG B:MET38 3.6 24.2 0.5
CE B:MET38 3.7 28.9 0.5
CA B:THR37 3.9 19.1 1.0
CB B:THR37 4.2 19.5 1.0
CB B:MET38 4.2 20.3 0.5
C B:THR37 4.2 18.3 1.0
CB B:MET38 4.2 21.2 0.5
CB B:GLN12 4.3 17.5 1.0
CG2 B:THR37 4.4 20.5 1.0
SD B:MET38 4.4 32.4 0.5
CA B:MET38 4.5 21.1 0.5
CA B:MET38 4.5 22.2 0.5
CG B:MET38 4.5 32.0 0.5
O B:PHE36 4.7 16.2 1.0
O B:HOH2068 4.7 25.2 1.0
CD B:GLN12 4.9 24.4 1.0
OE1 B:GLN12 4.9 27.4 1.0
CE1 B:PHE13 4.9 31.8 1.0

Reference:

K.Line, M.N.Isupov, E.J.Lacourse, P.M.Brophy, J.A.Littlechild. The 1.6 Angstrom Crystal Structure of the Fasciola Hepatica Sigma Class Gst To Be Published.
Page generated: Wed Jul 10 18:50:59 2024

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