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Fluorine in PDB 5tcj: Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-Bound Form

Enzymatic activity of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-Bound Form

All present enzymatic activity of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-Bound Form:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-Bound Form, PDB code: 5tcj was solved by K.Michalska, N.Maltseva, R.Jedrzejczak, S.Wellington, P.P.Nag, S.L.Fisher, S.L.Schreiber, D.T.Hung, A.Joachimiak, Center For Structural Genomicsof Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 135.092, 159.875, 165.331, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.1

Other elements in 5tcj:

The structure of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-Bound Form also contains other interesting chemical elements:

Caesium (Cs) 9 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-Bound Form (pdb code 5tcj). 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 BRD4592-Bound Form, PDB code: 5tcj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5tcj

Go back to Fluorine Binding Sites List in 5tcj
Fluorine binding site 1 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-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 BRD4592-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F505

b:44.2
occ:1.00
 F21 B:79V505 0.0 44.2 1.0
C04 B:79V505 1.3 42.9 1.0
C03 B:79V505 2.4 43.1 1.0
C05 B:79V505 2.4 42.7 1.0
C07 B:79V505 2.9 42.8 1.0
C12 B:79V505 3.1 41.9 1.0
CD1 B:LEU34 3.4 33.8 1.0
CD2 B:PHE188 3.5 39.3 1.0
C06 B:79V505 3.7 42.3 1.0
C02 B:79V505 3.7 43.0 1.0
C08 B:79V505 4.0 42.7 1.0
CG B:PRO208 4.1 29.4 1.0
CE2 B:PHE188 4.1 40.2 1.0
C01 B:79V505 4.2 42.9 1.0
CD B:PRO208 4.2 29.0 1.0
C11 B:79V505 4.3 42.1 1.0
CE3 B:TRP191 4.3 31.6 1.0
CZ3 B:TRP191 4.3 31.4 1.0
CG1 B:VAL30 4.3 32.7 1.0
CG B:PHE188 4.5 39.2 1.0
CB B:PHE188 4.7 37.9 1.0
CE2 B:TYR200 4.8 33.4 1.0
CD1 B:ILE38 4.8 32.0 1.0
CD2 B:TYR200 4.9 33.1 1.0
CG B:LEU34 4.9 34.1 1.0
C09 B:79V505 4.9 43.2 1.0

Fluorine binding site 2 out of 4 in 5tcj

Go back to Fluorine Binding Sites List in 5tcj
Fluorine binding site 2 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-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 BRD4592-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F503

b:47.2
occ:1.00
 F21 H:79V503 0.0 47.2 1.0
C04 H:79V503 1.3 46.5 1.0
C03 H:79V503 2.4 46.5 1.0
C05 H:79V503 2.4 46.5 1.0
C07 H:79V503 2.9 47.4 1.0
C12 H:79V503 3.1 46.9 1.0
CD1 H:LEU34 3.4 34.5 1.0
CD1 H:PHE188 3.4 39.5 1.0
C06 H:79V503 3.7 45.9 1.0
C02 H:79V503 3.7 46.3 1.0
C08 H:79V503 4.0 47.3 1.0
CE1 H:PHE188 4.0 40.5 1.0
CG1 H:VAL30 4.0 32.8 1.0
CG H:PRO208 4.1 28.9 1.0
CD H:PRO208 4.2 28.4 1.0
C01 H:79V503 4.2 45.9 1.0
C11 H:79V503 4.3 47.0 1.0
CE3 H:TRP191 4.3 33.0 1.0
CZ3 H:TRP191 4.3 32.6 1.0
CG H:PHE188 4.5 39.1 1.0
CB H:PHE188 4.7 37.6 1.0
CD1 H:ILE38 4.8 33.5 1.0
CG H:LEU34 4.9 34.8 1.0
CE2 H:TYR200 4.9 37.2 1.0
C09 H:79V503 4.9 48.0 1.0
CD2 H:TYR200 4.9 36.7 1.0

Fluorine binding site 3 out of 4 in 5tcj

Go back to Fluorine Binding Sites List in 5tcj
Fluorine binding site 3 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-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 BRD4592-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F505

b:41.2
occ:1.00
 F21 F:79V505 0.0 41.2 1.0
C04 F:79V505 1.3 38.1 1.0
C03 F:79V505 2.4 37.7 1.0
C05 F:79V505 2.4 37.5 1.0
C07 F:79V505 2.9 36.6 1.0
C12 F:79V505 3.1 36.6 1.0
CD1 F:LEU34 3.3 36.0 1.0
CD1 F:PHE188 3.4 33.6 1.0
C02 F:79V505 3.7 37.3 1.0
C06 F:79V505 3.7 37.5 1.0
CE1 F:PHE188 4.0 34.7 1.0
C08 F:79V505 4.1 36.8 1.0
C01 F:79V505 4.2 37.6 1.0
CG F:PRO208 4.2 32.6 1.0
CZ3 F:TRP191 4.2 29.6 1.0
CE3 F:TRP191 4.2 29.7 1.0
CG1 F:VAL30 4.3 34.7 1.0
C11 F:79V505 4.3 37.2 1.0
CD F:PRO208 4.3 31.8 1.0
CG F:PHE188 4.5 33.4 1.0
CB F:PHE188 4.7 32.4 1.0
CE2 F:TYR200 4.8 32.9 1.0
CD1 F:ILE38 4.8 35.4 1.0
CG F:LEU34 4.8 36.5 1.0
CD2 F:TYR200 4.9 32.4 1.0

Fluorine binding site 4 out of 4 in 5tcj

Go back to Fluorine Binding Sites List in 5tcj
Fluorine binding site 4 out of 4 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-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 BRD4592-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F504

b:34.6
occ:1.00
 F21 D:79V504 0.0 34.6 1.0
C04 D:79V504 1.3 31.7 1.0
C03 D:79V504 2.3 31.5 1.0
C05 D:79V504 2.4 31.6 1.0
C07 D:79V504 2.9 31.6 1.0
C12 D:79V504 3.1 31.7 1.0
CD1 D:LEU34 3.3 33.8 1.0
CD2 D:PHE188 3.5 29.9 1.0
C02 D:79V504 3.6 31.8 1.0
C06 D:79V504 3.6 31.6 1.0
C08 D:79V504 4.0 32.5 1.0
CE2 D:PHE188 4.0 30.6 1.0
CG D:PRO208 4.1 28.9 1.0
CD D:PRO208 4.1 28.5 1.0
CZ3 D:TRP191 4.1 28.9 1.0
C01 D:79V504 4.1 32.2 1.0
CE3 D:TRP191 4.2 28.9 1.0
CG1 D:VAL30 4.2 31.9 1.0
C11 D:79V504 4.3 32.4 1.0
CG D:PHE188 4.6 29.7 1.0
CB D:PHE188 4.8 29.4 1.0
CE2 D:TYR200 4.8 29.8 1.0
CD2 D:TYR200 4.8 29.6 1.0
CG D:LEU34 4.8 33.9 1.0
CD1 D:ILE38 4.9 31.2 1.0
C09 D:79V504 5.0 32.7 1.0

Reference:

S.Wellington, P.P.Nag, K.Michalska, S.E.Johnston, R.P.Jedrzejczak, V.K.Kaushik, A.E.Clatworthy, N.Siddiqi, P.Mccarren, B.Bajrami, N.I.Maltseva, S.Combs, S.L.Fisher, A.Joachimiak, S.L.Schreiber, D.T.Hung. A Small-Molecule Allosteric Inhibitor of Mycobacterium Tuberculosis Tryptophan Synthase. Nat. Chem. Biol. V. 13 943 2017.
ISSN: ESSN 1552-4469
PubMed: 28671682
DOI: 10.1038/NCHEMBIO.2420
Page generated: Thu Aug 1 15:10:06 2024

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