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Chlorine in PDB 3s81: Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium

Protein crystallography data

The structure of Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium, PDB code: 3s81 was solved by N.Maltseva, Y.Kim, K.Kwon, R.Zhang, W.F.Anderson, A.Joachimiak, Center Forstructural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.04 / 1.80
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 84.154, 84.154, 114.572, 90.00, 90.00, 120.00
R / Rfree (%) 14 / 16.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium (pdb code 3s81). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium, PDB code: 3s81:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3s81

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Chlorine binding site 1 out of 5 in the Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium


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 Putative Aspartate Racemase From Salmonella Typhimurium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl251

b:22.4
occ:1.00
 O A:HOH306 2.9 31.9 1.0
N A:ASN84 2.9 16.1 1.0
N A:THR194 3.2 19.4 1.0
CA A:CYS193 3.3 19.0 1.0
O1 A:SO4250 3.4 30.8 1.0
OD1 A:ASN84 3.4 19.2 1.0
O A:HOH247 3.4 18.9 1.0
CB A:ASN84 3.5 17.2 1.0
CA A:ASN84 3.7 15.0 1.0
N A:THR85 3.7 15.9 1.0
C A:CYS193 3.7 20.2 1.0
OG1 A:THR85 3.7 20.4 1.0
OG1 A:THR194 3.8 19.6 1.0
C A:CYS83 3.8 19.6 1.0
CG A:ASN84 3.9 20.3 1.0
CA A:CYS83 3.9 18.1 1.0
SG A:CYS193 4.0 22.1 1.0
CB A:CYS193 4.0 22.0 1.0
O A:GLY192 4.0 22.1 1.0
SG A:CYS83 4.2 21.8 1.0
C A:ASN84 4.2 17.9 1.0
CG2 A:THR194 4.3 11.9 1.0
CA A:THR194 4.3 18.3 1.0
CB A:THR194 4.4 17.8 1.0
N A:CYS193 4.4 18.2 1.0
C A:GLY192 4.6 20.7 1.0
CB A:CYS83 4.6 14.5 1.0
CB A:THR85 4.7 17.9 1.0
S A:SO4250 4.7 30.5 1.0
CG2 A:THR124 4.7 16.9 1.0
CA A:THR85 4.8 18.2 1.0
O A:CYS83 4.9 20.0 1.0
O A:CYS193 4.9 23.9 1.0
OE1 A:GLU195 5.0 30.4 1.0

Chlorine binding site 2 out of 5 in 3s81

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Chlorine binding site 2 out of 5 in the Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium


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 Putative Aspartate Racemase From Salmonella Typhimurium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl253

b:48.5
occ:1.00
 N A:ASP32 3.1 23.2 1.0
O B:HOH293 3.1 31.8 1.0
CD B:LYS163 3.4 21.0 1.0
CB A:CYS31 3.4 29.9 1.0
CG A:ASP32 3.5 26.7 1.0
CA A:CYS31 3.6 25.4 1.0
OD1 A:ASP32 3.6 24.4 1.0
CB B:LYS163 3.6 20.1 1.0
O A:HOH273 3.8 26.1 1.0
C A:CYS31 3.8 22.8 1.0
CE2 B:TYR160 3.8 25.1 1.0
OD2 A:ASP32 3.8 28.9 1.0
CD2 B:TYR160 3.9 23.3 1.0
O B:HOH453 4.0 35.0 1.0
CB A:ASP32 4.0 24.3 1.0
CG B:LYS163 4.0 18.6 1.0
CA A:ASP32 4.1 21.0 1.0
O B:HOH478 4.1 45.8 1.0
OE1 A:GLN33 4.4 24.3 1.0
CE B:LYS163 4.5 23.0 1.0
OD1 B:ASP48 4.7 33.0 1.0
O A:HOH249 4.8 22.2 1.0
CZ B:TYR160 4.8 28.6 1.0
NZ B:LYS163 4.8 23.5 1.0
CA B:LYS163 4.9 20.9 1.0
CG B:TYR160 4.9 23.8 1.0
N A:CYS31 5.0 23.6 1.0
SG A:CYS31 5.0 26.3 1.0
O A:CYS31 5.0 23.5 1.0
O B:LYS163 5.0 26.3 1.0

Chlorine binding site 3 out of 5 in 3s81

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Chlorine binding site 3 out of 5 in the Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium


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 Putative Aspartate Racemase From Salmonella Typhimurium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl251

b:25.2
occ:1.00
 N B:ASN84 3.0 18.7 1.0
CA B:CYS193 3.2 22.3 1.0
N B:THR194 3.2 21.1 1.0
O B:HOH245 3.3 20.3 1.0
O2 B:SO4250 3.4 22.6 1.0
OD1 B:ASN84 3.4 23.0 1.0
CB B:ASN84 3.4 19.3 1.0
O B:HOH304 3.5 28.9 1.0
OG1 B:THR85 3.7 20.3 1.0
N B:THR85 3.7 21.0 1.0
CA B:ASN84 3.7 18.7 1.0
C B:CYS193 3.7 22.4 1.0
CB B:CYS193 3.9 23.4 1.0
O B:GLY192 3.9 21.4 1.0
OG1 B:THR194 3.9 19.2 1.0
CG B:ASN84 3.9 22.3 1.0
SG B:CYS193 3.9 25.1 1.0
C B:CYS83 4.0 18.3 1.0
CA B:CYS83 4.1 19.4 1.0
CG2 B:THR194 4.2 22.0 1.0
SG B:CYS83 4.2 22.8 1.0
C B:ASN84 4.2 20.6 1.0
N B:CYS193 4.3 23.8 1.0
CA B:THR194 4.4 19.1 1.0
CB B:THR194 4.4 19.9 1.0
C B:GLY192 4.4 23.3 1.0
CB B:THR85 4.7 21.3 1.0
CB B:CYS83 4.8 16.3 1.0
CA B:THR85 4.8 21.8 1.0
CG2 B:THR124 4.8 20.0 1.0
S B:SO4250 4.8 28.1 1.0
OE1 B:GLU195 5.0 29.2 1.0
O B:CYS193 5.0 24.2 1.0

Chlorine binding site 4 out of 5 in 3s81

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Chlorine binding site 4 out of 5 in the Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium


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 Putative Aspartate Racemase From Salmonella Typhimurium within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl251

b:23.7
occ:1.00
 N C:ASN84 3.0 19.4 1.0
O C:HOH302 3.3 32.4 1.0
N C:THR194 3.3 23.4 1.0
CA C:CYS193 3.3 19.7 1.0
O C:HOH245 3.3 19.3 1.0
CB C:ASN84 3.4 19.7 1.0
O4 C:SO4250 3.4 24.6 1.0
OD1 C:ASN84 3.5 19.2 1.0
N C:THR85 3.6 21.3 1.0
CA C:ASN84 3.6 19.5 1.0
OG1 C:THR85 3.7 19.0 1.0
C C:CYS193 3.8 23.5 1.0
OG1 C:THR194 3.9 22.6 1.0
O C:GLY192 3.9 19.4 1.0
C C:CYS83 3.9 19.1 1.0
CG C:ASN84 3.9 19.7 1.0
CB C:CYS193 4.0 17.9 1.0
SG C:CYS193 4.0 23.5 1.0
CA C:CYS83 4.1 18.9 1.0
C C:ASN84 4.2 19.6 1.0
CG2 C:THR194 4.2 21.1 1.0
SG C:CYS83 4.2 21.5 1.0
N C:CYS193 4.3 21.2 1.0
CA C:THR194 4.4 21.0 1.0
CB C:THR194 4.4 20.7 1.0
C C:GLY192 4.5 20.7 1.0
CB C:THR85 4.6 19.1 1.0
CA C:THR85 4.7 21.1 1.0
CB C:CYS83 4.8 14.9 1.0
S C:SO4250 4.8 29.0 1.0
CG2 C:THR124 4.9 24.0 1.0
O C:CYS83 5.0 20.4 1.0

Chlorine binding site 5 out of 5 in 3s81

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Chlorine binding site 5 out of 5 in the Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium


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 Putative Aspartate Racemase From Salmonella Typhimurium within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl251

b:23.5
occ:1.00
 O D:HOH273 2.8 32.1 1.0
N D:ASN84 2.9 18.5 1.0
N D:THR194 3.2 19.4 1.0
O D:HOH246 3.3 16.9 1.0
CA D:CYS193 3.3 18.6 1.0
OD1 D:ASN84 3.4 21.4 1.0
O1 D:SO4250 3.4 29.7 1.0
CB D:ASN84 3.5 17.7 1.0
OG1 D:THR85 3.7 20.9 1.0
N D:THR85 3.7 18.4 1.0
CA D:ASN84 3.7 16.8 1.0
C D:CYS193 3.8 20.8 1.0
OG1 D:THR194 3.8 18.3 1.0
C D:CYS83 3.8 21.1 1.0
CG D:ASN84 3.9 19.7 1.0
O D:GLY192 3.9 19.9 1.0
CA D:CYS83 4.0 20.8 1.0
SG D:CYS193 4.0 22.3 1.0
CB D:CYS193 4.0 18.2 1.0
SG D:CYS83 4.1 22.5 1.0
C D:ASN84 4.2 19.3 1.0
CG2 D:THR194 4.3 14.0 1.0
CA D:THR194 4.4 17.6 1.0
N D:CYS193 4.4 18.2 1.0
CB D:THR194 4.4 16.2 1.0
C D:GLY192 4.5 20.4 1.0
CB D:CYS83 4.6 19.0 1.0
CB D:THR85 4.6 18.2 1.0
CA D:THR85 4.8 19.1 1.0
S D:SO4250 4.8 29.2 1.0
CG2 D:THR124 4.8 21.1 1.0
O D:CYS83 4.9 18.6 1.0
OE1 D:GLU195 5.0 30.9 1.0

Reference:

N.Maltseva, Y.Kim, K.Kwon, R.Zhang, W.F.Anderson, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid). Crystal Structure of Putative Aspartate Racemase From Salmonella Typhimurium To Be Published.
Page generated: Fri Jul 11 10:08:38 2025

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