Chlorine in PDB 8dhj: Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5

Protein crystallography data

The structure of Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5, PDB code: 8dhj was solved by G.T.Lountos, J.E.Tropea, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.23 / 1.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.459, 42.677, 86.739, 90, 106.42, 90
R / Rfree (%) 15.6 / 19.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 (pdb code 8dhj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5, PDB code: 8dhj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 8dhj

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Chlorine binding site 1 out of 7 in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5


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 Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:41.9
occ:1.00
 O A:HOH654 2.6 63.6 1.0
OE1 A:GLU229 3.0 14.9 1.0
NZ A:LYS121 3.1 20.9 1.0
O A:HOH568 3.1 44.6 1.0
CD A:GLU229 3.6 15.4 1.0
OE2 A:GLU229 3.6 17.1 1.0
CE A:LYS121 3.6 17.8 1.0
OD1 A:ASN116 3.6 14.5 1.0
CA A:ASN116 3.7 9.8 1.0
O A:HOH493 3.8 29.8 1.0
CB A:ASN116 3.9 11.8 1.0
N A:ASN116 4.0 9.2 1.0
CG A:ASN116 4.1 13.6 1.0
CA A:GLU229 4.5 10.6 1.0
O A:GLY228 4.6 14.3 1.0
O A:GLU229 4.7 13.1 1.0
CG A:GLU229 4.9 14.0 1.0
O A:HOH454 4.9 18.1 1.0

Chlorine binding site 2 out of 7 in 8dhj

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Chlorine binding site 2 out of 7 in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5


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 Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:30.4
occ:1.00
 N A:ASN3 3.1 12.5 1.0
O A:HOH600 3.6 23.7 1.0
O A:HOH672 3.6 37.0 1.0
CD1 A:PHE174 3.7 19.8 1.0
CA A:LYS2 3.8 16.7 1.0
CA A:ASN3 3.9 10.1 1.0
CB A:PHE174 4.0 14.1 1.0
C A:LYS2 4.0 13.3 1.0
CD A:LYS2 4.1 28.6 1.0
CB A:LYS2 4.1 18.8 1.0
CA A:PHE174 4.2 14.5 1.0
CG A:PHE174 4.2 17.5 1.0
CE1 A:PHE174 4.6 20.9 1.0
O A:HOH485 4.6 18.1 1.0
CD A:LYS177 4.7 30.5 1.0
N A:PHE174 4.7 14.6 1.0
CB A:ASN3 4.8 10.1 1.0
CG A:LYS2 4.8 23.7 1.0
O A:MET1 4.9 32.7 1.0

Chlorine binding site 3 out of 7 in 8dhj

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Chlorine binding site 3 out of 7 in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5


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 Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:37.5
occ:1.00
 N A:LYS188 3.3 30.3 1.0
CE A:LYS188 3.4 42.0 1.0
N A:PRO187 3.5 24.6 1.0
CB A:LYS188 3.6 34.9 1.0
CD A:PRO187 3.6 24.8 1.0
O A:HOH497 3.7 43.2 1.0
CA A:LYS186 3.7 23.1 1.0
C A:LYS186 3.7 23.1 1.0
CG A:LYS188 4.0 37.6 1.0
CA A:LYS188 4.1 32.4 1.0
CD A:LYS186 4.2 29.8 1.0
CB A:LYS186 4.2 25.2 1.0
C A:PRO187 4.3 28.9 1.0
CD A:LYS188 4.3 40.2 1.0
CA A:PRO187 4.3 26.8 1.0
O A:LYS186 4.5 23.8 1.0
NZ A:LYS188 4.5 43.3 1.0
CG A:PRO187 4.6 26.8 1.0
CB A:PRO187 4.6 26.7 1.0
O A:HOH505 4.7 22.4 1.0
O A:TYR185 4.8 22.8 1.0
CG A:LYS186 4.8 28.3 1.0
N A:LYS186 5.0 21.6 1.0

Chlorine binding site 4 out of 7 in 8dhj

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Chlorine binding site 4 out of 7 in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5


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 Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:56.6
occ:1.00
 O A:HOH674 3.6 32.0 1.0
CE A:MET165 3.7 15.3 1.0
CG A:GLU205 3.7 13.8 1.0
CB A:GLU205 3.8 13.0 1.0
CD A:LYS209 3.9 21.6 1.0
O A:HOH615 4.3 39.0 1.0
CG A:LYS209 4.4 17.2 1.0
O A:HOH435 4.5 28.5 1.0
CG A:MET165 4.6 12.5 1.0
SD A:MET165 4.7 14.4 1.0
CE A:LYS209 4.9 26.1 1.0
O A:HOH678 4.9 57.7 1.0
CA A:GLU205 5.0 12.2 1.0

Chlorine binding site 5 out of 7 in 8dhj

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Chlorine binding site 5 out of 7 in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5


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 Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:60.3
occ:1.00
 O B:HOH456 2.5 27.6 1.0
NZ B:LYS121 3.1 17.6 1.0
O B:HOH629 3.4 25.5 1.0
OE1 B:GLU229 3.5 13.9 1.0
OD1 B:ASN116 3.6 20.2 1.0
CE B:LYS121 3.8 16.2 1.0
OE2 B:GLU229 3.8 16.0 1.0
CD B:GLU229 3.9 13.9 1.0
CA B:ASN116 4.1 12.6 1.0
CB B:ASN116 4.3 13.4 1.0
CG B:ASN116 4.3 18.0 1.0
O B:HOH404 4.3 28.9 1.0
O B:GLY228 4.5 16.1 1.0
N B:ASN116 4.5 12.1 1.0
O B:HOH647 4.8 31.1 1.0
CA B:GLU229 4.8 11.0 1.0

Chlorine binding site 6 out of 7 in 8dhj

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Chlorine binding site 6 out of 7 in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5


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 Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:48.5
occ:1.00
 O B:HOH626 2.5 37.6 1.0
O B:LYS166 3.0 17.1 1.0
CA B:LYS166 3.7 16.5 1.0
C B:LYS166 3.7 16.4 1.0
CB B:LEU169 3.9 16.6 1.0
CG B:LYS166 4.0 27.3 1.0
CB B:LYS166 4.1 20.1 1.0
CG B:LYS170 4.2 23.4 1.0
N B:LYS170 4.3 17.3 1.0
C B:LEU169 4.3 16.3 1.0
CA B:LEU169 4.6 15.6 1.0
O B:HOH602 4.7 40.2 1.0
O B:LEU169 4.8 18.7 1.0
CA B:LYS170 4.8 17.6 1.0
O B:MET165 4.9 14.0 1.0
CD1 B:LEU169 4.9 21.0 1.0
N B:LEU169 5.0 15.0 1.0
N B:ASP167 5.0 13.7 1.0
CE B:LYS170 5.0 29.0 1.0
N B:LYS166 5.0 16.1 1.0

Chlorine binding site 7 out of 7 in 8dhj

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Chlorine binding site 7 out of 7 in the Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5


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 Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:27.4
occ:1.00
 CG B:LYS188 3.4 28.0 1.0
N B:LYS188 3.5 20.1 1.0
CA B:LYS186 3.5 17.2 1.0
C B:LYS186 3.6 17.3 1.0
N B:PRO187 3.7 18.5 1.0
CB B:LYS188 3.7 25.4 1.0
CD B:PRO187 3.7 21.6 1.0
CB B:LYS186 3.9 19.4 1.0
CD B:LYS188 4.1 30.7 1.0
CA B:LYS188 4.2 21.2 1.0
O B:LYS186 4.2 17.8 1.0
CG B:PRO187 4.3 21.9 1.0
C B:PRO187 4.5 20.7 1.0
CG B:LYS186 4.5 22.9 1.0
CA B:PRO187 4.6 19.9 1.0
O B:TYR185 4.9 18.2 1.0
O B:HOH505 4.9 29.7 1.0
N B:LYS186 4.9 16.4 1.0

Reference:

G.T.Lountos, J.E.Tropea. Crystal Structure of Clostridioides Difficile Protein Tyrosine Phosphatase at pH 7.5 To Be Published.
Page generated: Wed Jul 26 16:31:53 2023

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