Chlorine in PDB 6duc: Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site

Enzymatic activity of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site

All present enzymatic activity of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site, PDB code: 6duc was solved by E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.70 / 1.79
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.261, 60.044, 67.298, 90.00, 94.65, 90.00
R / Rfree (%) 18.5 / 23.2

Other elements in 6duc:

The structure of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Caesium (Cs) 4 atoms

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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site (pdb code 6duc). 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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site, PDB code: 6duc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 6duc

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Chlorine binding site 1 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:46.7
occ:1.00
 O A:HOH430 3.0 48.3 1.0
O A:ILE41 3.0 43.7 1.0
O A:HOH552 3.2 53.1 1.0
O A:ALA45 3.2 39.8 1.0
CA A:GLY44 3.9 47.2 1.0
C A:GLY44 3.9 47.5 1.0
N A:ALA45 4.1 45.8 1.0
C A:ALA45 4.1 35.2 1.0
C A:ILE41 4.1 48.4 1.0
CG2 A:ILE41 4.3 35.4 1.0
O A:GLY44 4.4 40.7 1.0
N A:GLY44 4.4 48.3 1.0
CA A:ILE41 4.7 44.0 1.0
CA A:ALA45 4.7 38.2 1.0

Chlorine binding site 2 out of 11 in 6duc

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Chlorine binding site 2 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:51.9
occ:1.00
 O A:ALA167 3.0 40.5 1.0
O A:GLY170 3.2 33.1 1.0
O A:HOH453 3.3 25.9 0.4
O A:HIS204 3.5 48.6 1.0
C A:ALA167 4.2 36.5 1.0
CD A:ARG171 4.3 34.7 1.0
N A:ALA206 4.3 33.2 1.0
NH1 A:ARG171 4.3 33.3 1.0
C A:GLY170 4.4 33.2 1.0
CA A:ALA205 4.6 42.2 1.0
O A:SER168 4.6 41.1 1.0
C A:HIS204 4.6 48.5 1.0
C A:ALA205 4.7 44.0 1.0
C A:SER168 4.8 42.3 1.0
CA A:SER168 4.9 34.4 1.0
NE A:ARG171 4.9 42.4 1.0
CZ A:ARG171 5.0 43.7 1.0

Chlorine binding site 3 out of 11 in 6duc

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Chlorine binding site 3 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl413

b:66.5
occ:1.00
 O B:HOH574 3.9 25.4 1.0
O B:HOH622 4.0 30.5 1.0
CD2 B:TYR8 4.2 19.9 1.0
CE2 B:TYR8 4.2 20.1 1.0
CG B:TYR8 4.4 18.6 1.0
CZ B:TYR8 4.4 20.6 1.0
O B:HOH799 4.4 38.1 1.0
O B:HOH573 4.5 21.2 0.4
CD1 B:TYR8 4.6 16.0 1.0
CE1 B:TYR8 4.6 19.0 1.0
O A:HOH462 4.7 38.0 1.0
O B:HOH649 4.8 28.5 0.6
O B:HOH573 4.8 24.2 0.6

Chlorine binding site 4 out of 11 in 6duc

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Chlorine binding site 4 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl414

b:69.1
occ:1.00
 O B:THR264 3.9 20.8 1.0
O B:GLU263 3.9 22.1 1.0
C B:THR264 4.1 20.0 1.0
N B:GLY265 4.2 16.6 1.0
CA B:GLY265 4.3 22.6 1.0
O B:HOH672 4.5 41.5 1.0
CA B:THR264 4.9 18.5 1.0
C B:GLU263 4.9 19.8 1.0

Chlorine binding site 5 out of 11 in 6duc

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Chlorine binding site 5 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl415

b:47.4
occ:1.00
 N B:GLU369 2.8 13.3 1.0
CB B:GLU369 3.4 28.1 1.0
CA B:GLU369 3.7 15.7 1.0
C B:LYS368 3.7 19.3 1.0
CA B:LYS368 3.7 17.8 1.0
O B:GLU367 3.9 15.0 0.5
O B:GLU367 3.9 18.1 0.5
O B:GLU369 4.2 18.4 1.0
CG B:LYS368 4.4 15.4 1.0
C B:GLU369 4.5 13.6 1.0
O B:HOH655 4.6 42.9 1.0
CB B:LYS368 4.6 10.1 1.0
OE1 B:GLU369 4.6 54.7 1.0
N B:LYS368 4.8 19.6 1.0
C B:GLU367 4.8 16.0 0.5
C B:GLU367 4.8 15.9 0.5
CG B:GLU369 4.9 47.0 1.0
O B:LYS368 4.9 16.8 1.0

Chlorine binding site 6 out of 11 in 6duc

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Chlorine binding site 6 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl416

b:72.5
occ:1.00
 O B:HOH738 2.9 43.5 1.0
O B:LYS219 3.6 20.8 1.0
C B:GLU220 3.7 19.1 1.0
N B:GLY221 3.7 23.8 1.0
C B:LYS219 4.0 21.2 1.0
O B:GLU220 4.1 21.0 1.0
CA B:GLU220 4.1 18.1 1.0
CA B:GLY221 4.1 25.1 1.0
O B:ASP218 4.1 22.2 1.0
N B:GLU220 4.2 17.2 1.0
O B:HOH636 4.2 47.6 1.0
CA B:LYS219 4.9 14.2 1.0
O B:LEU217 4.9 21.9 1.0
C B:ASP218 4.9 22.4 1.0

Chlorine binding site 7 out of 11 in 6duc

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Chlorine binding site 7 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl417

b:69.0
occ:1.00
 O B:HOH832 4.4 36.9 1.0
O B:HOH756 4.5 23.4 1.0
O B:HOH751 4.5 43.1 1.0
O B:HOH819 4.5 30.6 1.0
O B:HOH857 4.6 40.2 1.0
O B:HOH520 4.7 26.7 1.0
O B:HOH654 4.8 19.5 1.0
O B:HOH842 4.8 32.3 1.0

Chlorine binding site 8 out of 11 in 6duc

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Chlorine binding site 8 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl418

b:74.2
occ:1.00
 O B:ALA290 3.5 23.9 1.0
CZ B:ARG275 3.6 25.9 1.0
NH2 B:ARG275 3.6 28.9 1.0
O B:HOH791 3.7 46.8 1.0
NH1 B:ARG275 3.7 34.1 1.0
ND2 A:ASN109 4.0 53.1 1.0
OD1 A:ASN108 4.1 26.4 1.0
NE B:ARG275 4.2 28.0 1.0
ND2 A:ASN108 4.2 29.8 1.0
O A:ASN108 4.3 29.5 1.0
CG A:ASN108 4.5 28.9 1.0
C B:ALA290 4.5 22.9 1.0
CA B:ALA290 4.7 20.9 1.0
CG A:ASN109 4.8 54.0 1.0
CD B:ARG275 4.9 29.4 1.0
C A:ASN108 5.0 33.5 1.0

Chlorine binding site 9 out of 11 in 6duc

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Chlorine binding site 9 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl419

b:72.2
occ:1.00
 O B:GLN36 3.7 36.5 1.0
O B:LYS37 4.0 32.8 1.0
O B:HOH830 4.1 40.6 1.0
C B:LYS37 4.1 28.9 1.0
CA B:LYS37 4.2 22.5 1.0
N B:ASP38 4.6 32.0 1.0
N B:PRO39 4.6 35.3 1.0
C B:GLN36 4.7 27.6 1.0
CL B:CL420 4.8 67.5 1.0
CD B:PRO39 4.8 39.6 1.0
CG B:PRO39 4.8 44.4 1.0
CG B:GLN42 4.9 21.1 1.0
C B:ASP38 4.9 28.4 1.0
N B:LYS37 5.0 27.4 1.0
CA B:PRO39 5.0 36.0 1.0

Chlorine binding site 10 out of 11 in 6duc

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Chlorine binding site 10 out of 11 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl420

b:67.5
occ:1.00
 O B:GLN36 3.4 36.5 1.0
OE1 B:GLN42 3.8 24.8 1.0
CD B:GLN42 3.9 24.6 1.0
NE2 B:GLN36 4.2 28.8 1.0
NE2 B:GLN42 4.2 27.5 1.0
O B:HOH796 4.3 47.3 1.0
CD B:GLN36 4.3 28.3 1.0
C B:GLN36 4.3 27.6 1.0
OE1 B:GLN36 4.4 25.0 1.0
CG B:GLN42 4.4 21.1 1.0
O B:HOH745 4.5 48.0 1.0
O B:HOH674 4.5 19.9 0.5
CA B:GLN36 4.6 21.7 1.0
O B:HOH580 4.6 27.4 1.0
CB B:GLN36 4.6 23.5 1.0
CL B:CL419 4.8 72.2 1.0
O B:HOH674 5.0 21.3 0.5

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan. Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Sat Dec 12 12:53:54 2020

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