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Chlorine in PDB 3tw9: Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109

Protein crystallography data

The structure of Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109, PDB code: 3tw9 was solved by Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.70
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 177.526, 177.526, 110.150, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 25.2

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 (pdb code 3tw9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109, PDB code: 3tw9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 3tw9

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Chlorine binding site 1 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl421

b:24.0
occ:1.00
 N B:ILE88 3.4 20.3 1.0
N A:ILE88 3.4 20.1 1.0
CA A:GLY86 3.6 21.9 1.0
N A:PRO87 3.7 16.8 1.0
CA B:GLY86 3.7 18.6 1.0
C B:GLY86 3.7 16.6 1.0
N B:PRO87 3.7 18.4 1.0
C A:GLY86 3.7 19.7 1.0
N A:MET89 3.8 19.6 1.0
CB A:ILE88 3.8 21.0 1.0
CD A:PRO87 3.8 14.8 1.0
CB B:ILE88 3.8 18.9 1.0
N B:MET89 3.8 24.7 1.0
CD B:PRO87 3.8 19.5 1.0
CG A:MET89 3.9 22.1 1.0
CA B:ILE88 4.0 19.5 1.0
CA A:ILE88 4.0 20.4 1.0
CG B:MET89 4.0 21.3 1.0
O B:GLY86 4.3 18.9 1.0
CG1 A:ILE88 4.3 17.5 1.0
CG1 B:ILE88 4.3 18.1 1.0
O A:GLY86 4.3 23.7 1.0
C B:PRO87 4.4 21.3 1.0
CG B:PRO87 4.4 18.9 1.0
C A:ILE88 4.4 24.9 1.0
C B:ILE88 4.4 20.2 1.0
C A:PRO87 4.4 18.0 1.0
CG A:PRO87 4.5 12.8 1.0
CB A:MET89 4.5 21.3 1.0
CD1 A:ILE88 4.5 18.4 1.0
CA B:PRO87 4.6 19.9 1.0
CB B:MET89 4.6 21.7 1.0
CD1 B:ILE88 4.6 15.3 1.0
CA A:PRO87 4.6 17.8 1.0
N A:GLY86 4.7 22.5 1.0
N B:GLY86 4.7 19.7 1.0
CA A:MET89 4.8 20.6 1.0
CA B:MET89 4.8 19.1 1.0
CG2 A:ILE88 5.0 23.6 1.0

Chlorine binding site 2 out of 11 in 3tw9

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Chlorine binding site 2 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl422

b:34.2
occ:1.00
 NH2 A:ARG229 3.2 29.2 1.0
NE2 A:GLN156 3.3 22.9 1.0
O A:HOH1197 3.3 42.1 1.0
N A:MET157 3.4 29.3 1.0
NH1 A:ARG229 3.4 36.7 1.0
CB A:MET157 3.7 35.9 1.0
CE1 A:TYR201 3.7 22.4 1.0
CZ A:ARG229 3.7 35.7 1.0
CB A:GLN156 3.8 23.4 1.0
CG A:MET157 3.8 43.1 1.0
CE1 A:HIS224 4.0 24.6 1.0
CD1 A:TYR201 4.0 22.8 1.0
CA A:MET157 4.1 36.6 1.0
CA A:GLN156 4.2 24.9 1.0
CD A:GLN156 4.3 27.0 1.0
C A:GLN156 4.3 32.5 1.0
CG A:GLN156 4.5 25.6 1.0
O A:MET157 4.5 36.5 1.0
NE2 A:HIS224 4.6 20.9 1.0
CZ A:TYR201 4.8 25.7 1.0
C A:MET157 4.8 32.6 1.0

Chlorine binding site 3 out of 11 in 3tw9

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Chlorine binding site 3 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl423

b:43.9
occ:1.00
 O A:HOH466 2.7 20.8 1.0
N A:GLY276 3.1 20.6 1.0
N A:LEU278 3.3 19.3 1.0
OD2 A:ASP252 3.3 25.9 1.0
N A:GLU277 3.3 16.2 1.0
CA A:GLY276 3.4 22.0 1.0
OD1 A:ASP252 3.4 21.6 1.0
C A:GLY276 3.5 18.3 1.0
CG A:ASP252 3.5 27.6 1.0
CB A:LEU278 3.6 16.3 1.0
CA A:LEU278 4.0 16.9 1.0
CG A:GLU277 4.2 21.1 1.0
CG A:LEU278 4.2 21.8 1.0
C A:GLU277 4.2 17.0 1.0
CA A:GLU277 4.2 13.4 1.0
CE1 A:PHE279 4.2 22.4 1.0
O A:HOH526 4.2 31.1 1.0
O A:GLY276 4.3 16.9 1.0
CD1 A:LEU278 4.3 17.4 1.0
CE A:MET275 4.3 20.3 1.0
O A:HOH475 4.3 24.7 1.0
CD1 A:PHE279 4.4 20.5 1.0
C A:MET275 4.4 22.2 1.0
CD A:PRO256 4.5 16.9 1.0
CG A:PRO256 4.5 21.4 1.0
N A:PHE279 4.6 16.4 1.0
CB A:ASP252 4.7 19.2 1.0
C A:LEU278 4.7 19.6 1.0
CB A:GLU277 4.8 24.8 1.0
CA A:MET275 4.8 19.5 1.0
CZ A:PHE279 4.9 19.9 1.0

Chlorine binding site 4 out of 11 in 3tw9

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Chlorine binding site 4 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl421

b:31.6
occ:1.00
 NH2 B:ARG229 3.2 27.0 1.0
NE2 B:GLN156 3.3 25.0 1.0
NH1 B:ARG229 3.3 36.4 1.0
O B:HOH890 3.3 41.6 1.0
N B:MET157 3.5 32.1 1.0
CE1 B:TYR201 3.7 21.5 1.0
CB B:GLN156 3.7 21.9 1.0
CZ B:ARG229 3.7 33.5 1.0
CB B:MET157 3.8 30.2 1.0
CG B:MET157 3.8 32.6 1.0
CE1 B:HIS224 4.1 23.5 1.0
CD1 B:TYR201 4.1 20.3 1.0
CA B:GLN156 4.2 23.6 1.0
CA B:MET157 4.2 33.8 1.0
C B:GLN156 4.3 32.9 1.0
CD B:GLN156 4.3 29.3 1.0
CG B:GLN156 4.5 24.1 1.0
O B:MET157 4.5 31.8 1.0
NE2 B:HIS224 4.7 23.1 1.0
CZ B:TYR201 4.7 21.9 1.0
C B:MET157 4.8 33.0 1.0

Chlorine binding site 5 out of 11 in 3tw9

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Chlorine binding site 5 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl422

b:42.9
occ:1.00
 O B:HOH471 2.8 25.2 1.0
N B:GLY276 3.1 19.2 1.0
N B:LEU278 3.2 20.1 1.0
OD2 B:ASP252 3.3 25.9 1.0
N B:GLU277 3.3 22.5 1.0
CA B:GLY276 3.4 21.2 1.0
C B:GLY276 3.5 22.3 1.0
OD1 B:ASP252 3.5 20.3 1.0
CG B:ASP252 3.5 20.8 1.0
CB B:LEU278 3.7 21.7 1.0
CA B:LEU278 4.0 20.4 1.0
CE1 B:PHE279 4.2 21.1 1.0
C B:GLU277 4.2 21.5 1.0
O B:HOH499 4.2 26.4 1.0
CA B:GLU277 4.2 20.9 1.0
CG B:LEU278 4.2 25.7 1.0
O B:GLY276 4.3 17.4 1.0
CD1 B:LEU278 4.3 16.4 1.0
CG B:GLU277 4.3 20.1 1.0
CE B:MET275 4.3 18.3 1.0
CD1 B:PHE279 4.3 17.1 1.0
O B:HOH435 4.3 23.4 1.0
C B:MET275 4.4 14.8 1.0
CG B:PRO256 4.4 18.6 1.0
CB B:ASP252 4.6 17.7 1.0
N B:PHE279 4.6 18.3 1.0
CD B:PRO256 4.6 14.8 1.0
C B:LEU278 4.7 16.9 1.0
CB B:GLU277 4.8 22.5 1.0
CA B:MET275 4.8 15.6 1.0
CZ B:PHE279 4.8 15.4 1.0
SD B:MET275 5.0 19.4 1.0

Chlorine binding site 6 out of 11 in 3tw9

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Chlorine binding site 6 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl421

b:21.9
occ:0.50
 N C:ILE88 3.4 19.5 1.0
CD C:PRO87 3.7 17.8 1.0
CA C:GLY86 3.7 19.4 1.0
C C:GLY86 3.7 16.2 1.0
N C:PRO87 3.7 16.7 1.0
N C:MET89 3.7 20.4 1.0
CB C:ILE88 3.7 16.7 1.0
CG C:MET89 3.9 18.9 1.0
CA C:ILE88 4.0 17.9 1.0
CG1 C:ILE88 4.3 14.8 1.0
O C:GLY86 4.3 18.6 1.0
C C:ILE88 4.4 21.2 1.0
CG C:PRO87 4.4 17.8 1.0
C C:PRO87 4.4 22.0 1.0
CB C:MET89 4.6 18.9 1.0
CD1 C:ILE88 4.6 17.3 1.0
CA C:PRO87 4.6 18.1 1.0
N C:GLY86 4.7 21.0 1.0
CA C:MET89 4.8 21.6 1.0

Chlorine binding site 7 out of 11 in 3tw9

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Chlorine binding site 7 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl422

b:31.8
occ:1.00
 NH2 C:ARG229 3.2 26.9 1.0
NE2 C:GLN156 3.3 26.1 1.0
N C:MET157 3.4 30.0 1.0
NH1 C:ARG229 3.4 32.6 1.0
O C:HOH952 3.4 37.0 1.0
CB C:GLN156 3.7 22.5 1.0
CE1 C:TYR201 3.7 20.9 1.0
CZ C:ARG229 3.7 34.0 1.0
CB C:MET157 3.8 30.9 1.0
CG C:MET157 3.8 37.7 1.0
CE1 C:HIS224 4.0 24.2 1.0
CA C:GLN156 4.1 25.6 1.0
CD1 C:TYR201 4.1 26.5 1.0
CA C:MET157 4.1 34.9 1.0
C C:GLN156 4.2 34.0 1.0
CD C:GLN156 4.3 25.8 1.0
CG C:GLN156 4.4 21.9 1.0
O C:MET157 4.5 36.2 1.0
NE2 C:HIS224 4.6 23.9 1.0
CZ C:TYR201 4.8 25.3 1.0
C C:MET157 4.8 31.7 1.0
O C:HOH963 5.0 44.8 1.0

Chlorine binding site 8 out of 11 in 3tw9

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Chlorine binding site 8 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl423

b:46.0
occ:1.00
 NE C:ARG154 2.8 30.3 1.0
OD2 C:ASP131 2.9 40.1 1.0
N C:THR130 3.0 23.1 1.0
CL C:CL424 3.1 45.4 1.0
NH2 C:ARG154 3.3 34.5 1.0
O C:ARG154 3.3 21.8 1.0
CZ C:ARG154 3.5 42.9 1.0
CB C:HIS129 3.5 25.5 1.0
CA C:HIS129 3.5 24.3 1.0
CG C:ARG154 3.7 22.4 1.0
C C:HIS129 3.7 26.8 1.0
CG C:GLN156 3.7 21.9 1.0
N C:ASP131 3.8 32.5 1.0
CD C:ARG154 3.8 27.6 1.0
CB C:ARG154 3.8 19.9 1.0
C C:ARG154 3.9 24.0 1.0
C C:THR130 4.0 36.6 1.0
CA C:THR130 4.0 27.8 1.0
CG C:HIS129 4.1 32.5 1.0
CG C:ASP131 4.1 52.0 1.0
OG1 C:THR130 4.1 30.5 1.0
CA C:ASP131 4.3 37.7 1.0
N C:GLN156 4.5 23.2 1.0
CB C:GLN156 4.5 22.5 1.0
CA C:ARG154 4.5 19.7 1.0
N C:CYS155 4.5 21.8 1.0
ND1 C:HIS129 4.6 35.1 1.0
CB C:THR130 4.7 28.3 1.0
O C:THR130 4.7 33.5 1.0
CD2 C:HIS129 4.7 28.4 1.0
CB C:ASP131 4.8 38.0 1.0
CA C:CYS155 4.8 25.0 1.0
NH1 C:ARG154 4.8 33.2 1.0
O C:HOH658 4.9 33.5 1.0
C C:CYS155 4.9 25.2 1.0
CD C:GLN156 4.9 25.8 1.0
O C:HIS129 4.9 29.6 1.0
N C:HIS129 4.9 22.2 1.0
OD1 C:ASP131 5.0 52.9 1.0

Chlorine binding site 9 out of 11 in 3tw9

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Chlorine binding site 9 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


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 Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl424

b:45.4
occ:1.00
 N C:GLN156 2.8 23.2 1.0
OG1 C:THR130 2.8 30.5 1.0
O C:HOH658 3.0 33.5 1.0
CL C:CL423 3.1 46.0 1.0
O C:THR130 3.2 33.5 1.0
C C:THR130 3.4 36.6 1.0
O C:GLN156 3.5 32.1 1.0
CA C:GLN156 3.6 25.6 1.0
CG1 C:VAL138 3.6 37.7 1.0
CB C:GLN156 3.7 22.5 1.0
C C:CYS155 3.7 25.2 1.0
CA C:CYS155 3.7 25.0 1.0
O C:ARG154 3.8 21.8 1.0
N C:ASP131 3.9 32.5 1.0
CB C:THR130 3.9 28.3 1.0
C C:GLN156 3.9 34.0 1.0
CA C:THR130 4.0 27.8 1.0
CG2 C:VAL138 4.0 41.2 1.0
CG C:GLN156 4.1 21.9 1.0
N C:THR130 4.1 23.1 1.0
CA C:ASP131 4.1 37.7 1.0
CB C:VAL138 4.4 45.1 1.0
C C:ARG154 4.5 24.0 1.0
N C:CYS155 4.5 21.8 1.0
OD2 C:ASP131 4.5 40.1 1.0
N C:GLY132 4.7 42.1 1.0
C C:ASP131 4.8 41.2 1.0
CB C:CYS155 4.9 28.4 1.0
O C:CYS155 4.9 25.0 1.0
O C:MET157 5.0 36.2 1.0

Chlorine binding site 10 out of 11 in 3tw9

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Chlorine binding site 10 out of 11 in the Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Gluconate Dehydratase (Target Efi-501679) From Salmonella Enterica Subsp. Enterica Serovar Enteritidis Str. P125109 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl421

b:34.4
occ:1.00
 O D:HOH850 3.2 38.2 1.0
N D:MET157 3.2 29.3 1.0
NH2 D:ARG229 3.3 30.4 1.0
NE2 D:GLN156 3.3 27.1 1.0
NH1 D:ARG229 3.5 33.2 1.0
CB D:MET157 3.6 30.4 1.0
CG D:MET157 3.6 39.8 1.0
CB D:GLN156 3.6 23.6 1.0
CE1 D:TYR201 3.7 25.6 1.0
CZ D:ARG229 3.8 37.0 1.0
CA D:MET157 4.0 32.0 1.0
CE1 D:HIS224 4.0 23.7 1.0
CA D:GLN156 4.1 24.8 1.0
CD1 D:TYR201 4.1 18.6 1.0
C D:GLN156 4.1 29.4 1.0
CD D:GLN156 4.3 23.1 1.0
CG D:GLN156 4.5 22.4 1.0
O D:MET157 4.5 36.0 1.0
NE2 D:HIS224 4.6 22.7 1.0
C D:MET157 4.7 29.9 1.0
CZ D:TYR201 4.8 20.2 1.0

Reference:

Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, J.A.Gerlt, S.C.Almo. Crystal Structure of Gluconate Dehydratase From Salmonella Enterica P125109 To Be Published.
Page generated: Sun Jul 21 05:33:36 2024

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