Fluorine in PDB 7jtt: The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

Enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

All present enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring:
4.2.1.20;

Protein crystallography data

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7jtt 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) 38.82 / 1.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 180.749, 57.85, 67.11, 90, 94.54, 90
R / Rfree (%) 18.8 / 21.8

Other elements in 7jtt:

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Caesium (Cs) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring (pdb code 7jtt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7jtt:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7jtt

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Fluorine binding site 1 out of 3 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:18.7
occ:1.00
 F9F A:F9F301 0.0 18.7 1.0
C8 A:F9F301 1.3 19.2 1.0
F10 A:F9F301 2.1 18.6 1.0
F11 A:F9F301 2.2 20.1 1.0
O7 A:F9F301 2.2 19.5 1.0
O B:HOH636 3.1 17.8 1.0
O A:ALA129 3.3 17.0 1.0
O A:HOH590 3.3 19.4 1.0
O B:HOH691 3.3 13.4 1.0
CB B:PRO18 3.4 15.8 1.0
C1 A:F9F301 3.5 17.8 1.0
CB A:ALA59 3.7 18.8 1.0
CG B:PRO18 3.9 16.0 1.0
C A:ALA129 4.1 15.7 1.0
CB A:ALA129 4.1 14.8 1.0
CA B:PRO18 4.1 15.4 1.0
CA A:ALA129 4.2 14.5 1.0
O A:HOH534 4.2 24.1 1.0
C2 A:F9F301 4.2 19.2 1.0
C6 A:F9F301 4.6 17.9 1.0
CG1 A:ILE153 4.8 21.1 1.0
CD1 A:ILE153 4.8 21.6 1.0
N B:GLN19 4.8 15.7 1.0
CZ A:PHE212 4.8 15.9 1.0
C B:PRO18 4.9 15.9 1.0

Fluorine binding site 2 out of 3 in 7jtt

Go back to Fluorine Binding Sites List in 7jtt
Fluorine binding site 2 out of 3 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:18.6
occ:1.00
 F10 A:F9F301 0.0 18.6 1.0
C8 A:F9F301 1.3 19.2 1.0
F9F A:F9F301 2.1 18.7 1.0
F11 A:F9F301 2.1 20.1 1.0
O7 A:F9F301 2.2 19.5 1.0
C1 A:F9F301 2.9 17.8 1.0
C2 A:F9F301 3.0 19.2 1.0
O B:HOH636 3.2 17.8 1.0
CD1 A:ILE153 3.3 21.6 1.0
CA A:ALA129 3.4 14.5 1.0
CD2 A:LEU127 3.5 13.3 1.0
O A:ALA129 3.6 17.0 1.0
CG1 A:ILE153 3.6 21.1 1.0
CB A:ALA129 3.6 14.8 1.0
C A:ALA129 4.0 15.7 1.0
C6 A:F9F301 4.2 17.9 1.0
C3 A:F9F301 4.3 18.0 1.0
O A:HOH436 4.3 22.3 1.0
O B:HOH691 4.5 13.4 1.0
N A:ALA129 4.5 14.3 1.0
CG A:LEU127 4.7 14.5 1.0
CD1 A:LEU127 4.7 14.8 1.0
O A:HOH590 4.8 19.4 1.0
CB A:ILE153 5.0 20.5 1.0
O A:VAL128 5.0 14.1 1.0

Fluorine binding site 3 out of 3 in 7jtt

Go back to Fluorine Binding Sites List in 7jtt
Fluorine binding site 3 out of 3 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:20.1
occ:1.00
 F11 A:F9F301 0.0 20.1 1.0
C8 A:F9F301 1.3 19.2 1.0
F10 A:F9F301 2.1 18.6 1.0
F9F A:F9F301 2.2 18.7 1.0
O7 A:F9F301 2.2 19.5 1.0
C1 A:F9F301 2.9 17.8 1.0
C2 A:F9F301 3.0 19.2 1.0
O A:HOH590 3.2 19.4 1.0
CD1 A:ILE153 3.4 21.6 1.0
O B:HOH691 3.5 13.4 1.0
CZ A:PHE212 3.7 15.9 1.0
CG1 A:ILE153 3.9 21.1 1.0
CE1 A:PHE212 4.0 15.9 1.0
O B:HOH636 4.0 17.8 1.0
CD1 A:LEU177 4.1 19.4 1.0
C6 A:F9F301 4.2 17.9 1.0
C3 A:F9F301 4.3 18.0 1.0
CG2 A:ILE153 4.4 20.9 1.0
CE2 A:PHE212 4.7 15.9 1.0
CD2 A:LEU177 4.7 19.6 1.0
CB A:ILE153 4.8 20.5 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring. To Be Published.
Page generated: Fri Aug 2 07:55:36 2024

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