Fluorine in PDB 6u6c: Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form

Enzymatic activity of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form

All present enzymatic activity of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form, PDB code: 6u6c was solved by C.Chang, K.Michalska, N.I.Maltseva, R.Jedrzejczak, P.Mccarren, P.P.Nag, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.88 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 135.106, 159.226, 164.973, 90.00, 90.00, 90.00
R / Rfree (%) 15.3 / 19.5

Other elements in 6u6c:

The structure of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form also contains other interesting chemical elements:

Potassium (K) 8 atoms
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form (pdb code 6u6c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form, PDB code: 6u6c:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6u6c

Go back to Fluorine Binding Sites List in 6u6c
Fluorine binding site 1 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:39.0
occ:1.00
F23 B:PZV501 0.0 39.0 1.0
C22 B:PZV501 1.4 33.8 1.0
C17 B:PZV501 2.4 25.9 1.0
C21 B:PZV501 2.4 27.5 1.0
C15 B:PZV501 2.7 24.1 1.0
O16 B:PZV501 2.8 21.5 1.0
CZ3 B:TRP191 3.5 20.5 1.0
C20 B:PZV501 3.6 25.4 1.0
CE3 B:TRP191 3.6 17.8 1.0
C18 B:PZV501 3.6 14.4 1.0
N12 B:PZV501 3.8 23.7 1.0
CD1 B:PHE188 3.9 18.4 1.0
CD1 B:LEU34 4.1 22.8 1.0
CD B:PRO208 4.1 13.9 1.0
C19 B:PZV501 4.1 22.2 1.0
CG B:PRO208 4.1 13.3 1.0
CE1 B:PHE188 4.4 21.4 1.0
C13 B:PZV501 4.5 18.2 1.0
CD2 B:TYR200 4.5 38.5 1.0
CE2 B:TYR200 4.5 32.0 1.0
C09 B:PZV501 4.7 20.3 1.0
CH2 B:TRP191 4.9 21.3 1.0
CD2 B:TRP191 5.0 16.6 1.0

Fluorine binding site 2 out of 4 in 6u6c

Go back to Fluorine Binding Sites List in 6u6c
Fluorine binding site 2 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:27.0
occ:1.00
F23 D:PZV501 0.0 27.0 1.0
C22 D:PZV501 1.4 30.4 1.0
C17 D:PZV501 2.4 21.8 1.0
C21 D:PZV501 2.4 21.5 1.0
C15 D:PZV501 2.8 24.9 1.0
O16 D:PZV501 2.8 20.8 1.0
CZ3 D:TRP191 3.6 14.5 1.0
CE3 D:TRP191 3.6 14.1 1.0
C20 D:PZV501 3.6 31.1 1.0
C18 D:PZV501 3.7 23.1 1.0
CD1 D:PHE188 3.8 16.2 1.0
N12 D:PZV501 3.8 16.9 1.0
CD1 D:LEU34 3.9 30.0 1.0
CD D:PRO208 4.0 28.9 1.0
CG D:PRO208 4.0 18.6 1.0
C19 D:PZV501 4.1 30.4 1.0
CE1 D:PHE188 4.4 19.1 1.0
CD2 D:TYR200 4.4 30.6 1.0
CE2 D:TYR200 4.5 33.3 1.0
C13 D:PZV501 4.6 16.1 1.0
C09 D:PZV501 4.8 19.8 1.0
CH2 D:TRP191 4.9 16.7 1.0
CG D:PHE188 4.9 23.6 1.0
CD2 D:TRP191 5.0 12.4 1.0

Fluorine binding site 3 out of 4 in 6u6c

Go back to Fluorine Binding Sites List in 6u6c
Fluorine binding site 3 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F802

b:29.7
occ:1.00
F23 F:PZV802 0.0 29.7 1.0
C22 F:PZV802 1.4 28.2 1.0
C21 F:PZV802 2.4 22.0 1.0
C17 F:PZV802 2.4 27.8 1.0
C15 F:PZV802 2.8 28.5 1.0
O16 F:PZV802 2.9 25.9 1.0
CZ3 F:TRP191 3.5 12.9 1.0
C20 F:PZV802 3.6 28.2 1.0
CE3 F:TRP191 3.6 17.5 1.0
C18 F:PZV802 3.6 23.0 1.0
CD1 F:LEU34 3.9 28.6 1.0
N12 F:PZV802 3.9 20.5 1.0
CD1 F:PHE188 4.0 27.2 1.0
CG F:PRO208 4.0 20.5 1.0
CD F:PRO208 4.1 21.1 1.0
C19 F:PZV802 4.1 33.1 1.0
CD2 F:TYR200 4.5 28.6 1.0
CE1 F:PHE188 4.5 27.1 1.0
CE2 F:TYR200 4.5 27.8 1.0
C13 F:PZV802 4.6 21.9 1.0
CH2 F:TRP191 4.9 14.4 1.0
C09 F:PZV802 4.9 30.2 1.0
CE2 F:PHE211 4.9 26.2 1.0
CD2 F:TRP191 5.0 17.6 1.0

Fluorine binding site 4 out of 4 in 6u6c

Go back to Fluorine Binding Sites List in 6u6c
Fluorine binding site 4 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and GSK2-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F502

b:31.1
occ:1.00
F23 H:PZV502 0.0 31.1 1.0
C22 H:PZV502 1.4 28.3 1.0
C17 H:PZV502 2.4 18.4 1.0
C21 H:PZV502 2.4 18.2 1.0
C15 H:PZV502 2.7 22.8 1.0
O16 H:PZV502 2.8 20.8 1.0
CZ3 H:TRP191 3.6 16.9 1.0
C20 H:PZV502 3.6 21.1 1.0
C18 H:PZV502 3.6 18.6 1.0
CE3 H:TRP191 3.6 19.9 1.0
N12 H:PZV502 3.8 22.0 1.0
CD1 H:PHE188 3.8 25.2 1.0
CD1 H:LEU34 4.0 24.0 1.0
C19 H:PZV502 4.1 30.7 1.0
CG H:PRO208 4.2 15.3 1.0
CD H:PRO208 4.2 14.6 1.0
CE1 H:PHE188 4.3 23.1 1.0
CD2 H:TYR200 4.4 24.7 1.0
CE2 H:TYR200 4.5 24.0 1.0
C13 H:PZV502 4.5 24.1 1.0
C09 H:PZV502 4.7 25.0 1.0
CH2 H:TRP191 4.9 19.7 1.0
CG1 H:VAL30 5.0 20.8 1.0
CG H:PHE188 5.0 26.0 1.0
CD2 H:TRP191 5.0 17.3 1.0

Reference:

K.Michalska, C.Chang, N.I.Maltseva, R.Jedrzejczak, G.T.Robertson, F.Gusovsky, P.Mccarren, S.L.Schreiber, P.P.Nag, A.Joachimiak. Allosteric Inhibitors of Mycobacterium Tuberculosis Tryptophan Synthase. Protein Sci. V. 29 779 2020.
ISSN: ESSN 1469-896X
PubMed: 31930594
DOI: 10.1002/PRO.3825
Page generated: Sun Dec 13 13:16:54 2020

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