Chlorine in PDB 7jll: The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site

Enzymatic activity of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site

All present enzymatic activity of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site, PDB code: 7jll was solved by E.Hilario, M.F.Dunn, L.J.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.88 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.41, 58.57, 67.19, 90, 94.36, 90
R / Rfree (%) 18.5 / 21.5

Other elements in 7jll:

The structure of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme 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 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site (pdb code 7jll). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site, PDB code: 7jll:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in 7jll

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Chlorine binding site 1 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl315

b:56.3
occ:1.00
O A:SER180 3.5 18.4 1.0
OG A:SER180 3.7 17.7 1.0
C A:SER180 4.0 16.6 1.0
CL A:CL321 4.1 43.8 1.0
OD1 A:ASN187 4.2 38.9 1.0
OXT A:TRP309 4.2 26.8 1.0
CA A:GLY181 4.3 16.3 1.0
N A:GLY181 4.4 15.3 1.0
CD A:ARG179 4.4 17.4 1.0
NH1 A:ARG179 4.5 16.6 1.0
O A:HOH574 4.5 38.6 1.0
O B:GLY179 4.6 18.9 1.0
CA B:GLY179 4.6 16.9 1.0
CG A:ASN187 4.8 36.6 1.0
C A:TRP309 4.8 26.9 1.0
CB A:ASN187 4.9 32.0 1.0
CA A:SER180 4.9 17.2 1.0
CB A:SER180 4.9 16.9 1.0
O A:TRP309 5.0 25.7 1.0

Chlorine binding site 2 out of 24 in 7jll

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Chlorine binding site 2 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl316

b:54.3
occ:1.00
NH2 A:ARG256 3.3 28.7 1.0
CG A:ARG256 3.6 22.0 1.0
CD A:ARG256 3.7 26.1 1.0
CA A:ALA43 4.0 19.4 1.0
O A:HOH698 4.1 42.4 1.0
OG A:SER260 4.2 26.9 1.0
CB A:ALA43 4.3 19.6 1.0
CB A:SER260 4.3 19.7 1.0
CZ A:ARG256 4.4 28.5 1.0
O A:HOH625 4.4 49.4 1.0
NE A:ARG256 4.5 27.4 1.0
O A:ALA43 4.5 19.8 1.0
O A:HOH618 4.6 32.7 1.0
O A:ASP42 4.6 21.0 1.0
C A:ALA43 4.8 19.5 1.0
O A:ARG256 4.9 20.0 1.0
N A:ALA43 4.9 19.5 1.0

Chlorine binding site 3 out of 24 in 7jll

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Chlorine binding site 3 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl317

b:59.0
occ:1.00
CG2 A:ILE30 3.9 20.2 1.0
CG A:MET84 4.0 18.2 1.0
CD1 A:LEU34 4.2 19.4 1.0
N A:MET84 4.3 17.9 1.0
CA A:MET84 4.3 17.9 1.0
CB A:GLU83 4.4 22.5 1.0
C A:GLU83 4.4 19.3 1.0
O A:GLU83 4.5 18.1 1.0
CD2 A:LEU87 4.6 18.6 1.0
CB A:MET84 4.8 18.9 1.0
OE2 A:GLU83 4.9 34.8 1.0
O A:GLN80 4.9 17.3 1.0

Chlorine binding site 4 out of 24 in 7jll

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Chlorine binding site 4 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl318

b:62.1
occ:1.00
CB A:SER168 3.8 27.8 1.0
OG A:SER168 3.8 32.7 1.0
O A:ARG164 4.2 23.1 1.0
CA A:GLN165 4.3 23.0 1.0
OH A:TYR169 4.4 42.0 1.0
C A:ARG164 4.5 22.0 1.0
CZ A:TYR169 4.5 36.6 1.0
O A:HOH617 4.6 47.0 1.0
N A:GLN165 4.6 22.1 1.0
CG A:GLN165 4.7 29.7 1.0
CE1 A:TYR169 4.9 33.8 1.0
O A:HOH620 4.9 39.7 1.0
CE2 A:TYR169 4.9 35.5 1.0

Chlorine binding site 5 out of 24 in 7jll

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Chlorine binding site 5 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl319

b:72.7
occ:1.00
O B:HOH868 3.7 37.2 1.0
OD1 A:ASN66 3.7 28.4 1.0
O B:HIS160 3.9 24.4 1.0
O A:HOH488 4.3 28.2 1.0
CB B:HIS160 4.3 21.9 1.0
CD1 A:LEU69 4.4 21.6 1.0
C B:HIS160 4.5 22.3 1.0
O B:HOH592 4.5 26.9 1.0
O B:HOH906 4.5 35.9 1.0
CG A:ASN66 4.6 22.9 1.0
O A:HOH544 4.8 37.2 1.0
ND2 A:ASN66 5.0 25.7 1.0

Chlorine binding site 6 out of 24 in 7jll

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Chlorine binding site 6 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl320

b:66.2
occ:1.00
OXT A:ALA268 3.7 65.6 1.0
O A:VAL224 4.3 18.9 1.0
O A:HOH481 4.3 17.7 1.0
C1 A:DMS306 4.4 50.7 1.0
C A:ALA268 4.5 60.4 1.0
C2 A:DMS306 4.5 51.7 1.0
O A:HOH497 4.6 27.2 1.0
CG1 A:VAL224 4.7 18.2 1.0
O A:HOH616 4.7 29.9 1.0
O A:ALA268 4.8 68.4 1.0
O A:HOH664 4.9 18.0 0.5

Chlorine binding site 7 out of 24 in 7jll

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Chlorine binding site 7 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl321

b:43.8
occ:1.00
O A:HOH587 2.8 33.4 1.0
N A:VAL182 3.2 15.3 1.0
O A:VAL182 3.5 15.4 1.0
NH1 A:ARG179 3.6 16.6 1.0
O B:HOH638 3.6 26.1 1.0
CG2 A:VAL182 3.7 15.2 1.0
CA A:GLY181 3.8 16.3 1.0
C A:GLY181 4.0 15.2 1.0
CL A:CL315 4.1 56.3 1.0
CA A:VAL182 4.1 15.3 1.0
C A:VAL182 4.2 15.5 1.0
CZ A:ARG179 4.2 18.4 1.0
NH2 A:ARG179 4.4 18.1 1.0
CB A:VAL182 4.5 15.2 1.0
CG A:ASN187 4.5 36.6 1.0
OD1 A:ASN187 4.7 38.9 1.0
O A:SER180 4.7 18.4 1.0
ND2 A:ASN187 4.7 37.6 1.0
CB A:ASN187 4.8 32.0 1.0
O B:DMS401 4.8 39.1 1.0

Chlorine binding site 8 out of 24 in 7jll

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Chlorine binding site 8 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl322

b:71.5
occ:1.00
NH1 A:ARG140 3.1 27.1 1.0
NH2 A:ARG140 3.8 25.3 1.0
O A:HOH554 3.9 25.9 1.0
O A:VAL133 3.9 17.3 0.5
OH A:TYR169 3.9 42.0 1.0
CZ A:ARG140 3.9 26.4 1.0
O A:VAL133 4.0 16.9 0.5
CE2 A:TYR169 4.2 35.5 1.0
CZ A:TYR169 4.2 36.6 1.0
NE2 A:GLN165 4.5 34.3 1.0
OG A:SER136 4.7 17.3 1.0
O A:GLU134 4.8 21.6 1.0
C A:VAL133 4.9 17.4 0.5
CB A:ALA137 4.9 17.4 1.0
C A:VAL133 4.9 17.4 0.5
CG2 A:VAL133 5.0 16.7 0.5

Chlorine binding site 9 out of 24 in 7jll

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Chlorine binding site 9 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl323

b:48.3
occ:1.00
O A:HOH628 2.6 41.5 1.0
O A:HOH552 3.3 22.9 1.0
O A:HOH442 3.9 25.2 1.0
OD1 A:ASN109 3.9 16.0 0.3
O A:HOH577 4.0 43.5 1.0
CD1 A:PHE114 4.1 13.5 1.0
O B:HOH603 4.2 21.5 1.0
O A:HOH437 4.2 27.1 1.0
O A:HOH547 4.5 31.7 1.0
O A:HOH644 4.5 27.2 1.0
CE1 A:PHE114 4.6 13.1 1.0
CG A:ASN109 4.6 16.7 0.3
CE1 A:PHE82 4.7 22.7 1.0
O A:HOH675 4.7 47.8 1.0
CB A:ASN109 4.8 17.1 0.3
O A:LEU105 4.9 15.3 1.0
CD1 A:PHE82 4.9 22.7 1.0

Chlorine binding site 10 out of 24 in 7jll

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Chlorine binding site 10 out of 24 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl324

b:61.2
occ:1.00
O A:HOH471 3.3 46.2 1.0
O A:PRO192 3.6 28.3 1.0
CG A:LEU196 3.9 23.2 1.0
CD1 A:LEU196 4.3 23.9 1.0
CB A:HIS195 4.4 31.6 1.0
O A:PRO156 4.4 28.0 1.0
CD2 A:LEU196 4.4 25.0 1.0
O A:HOH668 4.4 81.2 1.0
ND1 A:HIS195 4.6 40.4 1.0
O A:HOH452 4.6 40.4 1.0
N A:LEU196 4.7 22.8 1.0
C A:PRO192 4.8 25.2 1.0
CA A:LEU193 4.9 23.1 1.0
CG A:HIS195 5.0 35.9 1.0

Reference:

E.Hilario, L.J.Mueller, M.F.Dunn. The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site. To Be Published.
Page generated: Sat Aug 21 13:18:37 2021

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