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Caesium 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:

Fluorine (F) 4 atoms

Caesium Binding Sites:

The binding sites of Caesium 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 Caesium atom.
In total 9 binding sites of Caesium where determined in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate and BRD4592-Bound Form, PDB code: 5tcj:
Jump to Caesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Caesium binding site 1 out of 9 in 5tcj

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Caesium binding site 1 out of 9 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 Caesium with other atoms in the Cs 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:Cs502

b:48.5
occ:0.80
OG1 B:THR284 3.0 30.6 1.0
O B:HOH613 3.0 39.3 1.0
O B:GLY322 3.1 30.9 1.0
O B:TYR320 3.1 32.5 1.0
O B:HOH665 3.1 33.3 1.0
O B:ALA282 3.3 31.1 1.0
O B:GLY246 3.3 33.6 1.0
O B:VAL245 3.9 30.4 1.0
CB B:THR284 4.0 31.3 1.0
C B:GLY246 4.2 31.2 1.0
C B:TYR320 4.2 32.5 1.0
C B:GLY322 4.2 30.8 1.0
C B:ALA282 4.5 31.6 1.0
O B:LEU318 4.5 30.2 1.0
CA B:GLY246 4.5 30.6 1.0
N B:THR284 4.6 31.4 1.0
CB B:ALA282 4.7 31.4 1.0
C B:VAL245 4.7 30.0 1.0
N B:GLY322 4.7 32.9 1.0
CB B:TYR320 4.8 31.2 1.0
CD2 B:TYR320 4.8 30.8 1.0
CB B:VAL323 4.8 29.5 1.0
C B:PRO321 4.9 33.9 1.0
CA B:THR284 4.9 31.8 1.0
CB B:GLU270 5.0 33.0 1.0
CA B:TYR320 5.0 31.9 1.0
CG2 B:THR284 5.0 31.9 1.0

Caesium binding site 2 out of 9 in 5tcj

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Caesium binding site 2 out of 9 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 Caesium with other atoms in the Cs 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
B:Cs503

b:58.9
occ:0.50
O B:HOH739 2.8 34.7 1.0
O B:HOH738 2.9 35.2 1.0
O B:GLY67 3.0 31.1 1.0
O D:GLY67 3.0 31.8 1.0
O B:PRO69 3.3 33.0 1.0
O D:PRO69 3.3 29.8 1.0
OE1 H:GLN52 3.8 38.3 0.5
C D:GLY67 4.0 31.1 1.0
C B:GLY67 4.1 31.4 1.0
O D:HOH655 4.2 48.6 1.0
O D:HOH639 4.4 39.0 1.0
C B:PRO69 4.4 31.1 1.0
O B:HOH641 4.5 38.5 1.0
C D:PRO69 4.5 28.8 1.0
O D:HOH692 4.6 41.5 1.0
CA D:GLY67 4.7 30.9 1.0
C D:ARG68 4.7 31.1 1.0
O D:ARG68 4.7 32.2 1.0
CA B:GLY67 4.7 31.9 1.0
C B:ARG68 4.8 31.6 1.0
N B:PRO69 4.8 31.6 1.0
N D:PRO69 4.8 30.5 1.0
CD H:GLN52 4.8 37.1 0.5
O B:ARG68 4.9 32.6 1.0
N D:ARG68 5.0 31.2 1.0

Caesium binding site 3 out of 9 in 5tcj

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Caesium binding site 3 out of 9 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 Caesium with other atoms in the Cs 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
B:Cs504

b:42.4
occ:0.50
O B:TRP403 3.2 35.2 1.0
O B:LYS402 3.5 38.0 1.0
C B:TRP403 3.9 34.6 1.0
CA B:TRP403 4.3 34.3 1.0
C B:LYS402 4.5 37.4 1.0
N B:GLY405 4.6 37.4 1.0
N B:PHE404 4.9 33.9 1.0
N B:TRP403 4.9 35.1 1.0

Caesium binding site 4 out of 9 in 5tcj

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Caesium binding site 4 out of 9 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 Caesium with other atoms in the Cs 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
H:Cs502

b:46.2
occ:0.80
OG1 H:THR284 2.8 29.5 1.0
O H:TYR320 3.0 31.1 1.0
O H:HOH704 3.1 23.2 1.0
O H:GLY322 3.2 29.5 1.0
O H:GLY246 3.2 29.6 1.0
O H:ALA282 3.3 30.3 1.0
CB H:THR284 3.9 30.2 1.0
O H:VAL245 3.9 28.4 1.0
C H:GLY246 4.1 28.7 1.0
C H:TYR320 4.2 31.4 1.0
C H:GLY322 4.3 29.8 1.0
O H:LEU318 4.4 31.2 1.0
C H:ALA282 4.4 30.7 1.0
CA H:GLY246 4.5 28.3 1.0
N H:THR284 4.6 30.0 1.0
CB H:ALA282 4.6 30.2 1.0
CB H:TYR320 4.8 30.7 1.0
N H:GLY322 4.8 31.4 1.0
C H:VAL245 4.8 27.8 1.0
C H:PRO321 4.8 32.4 1.0
CD2 H:TYR320 4.8 31.2 1.0
OE1 H:GLU270 4.9 35.6 1.0
CB H:VAL323 4.9 28.6 1.0
CA H:THR284 4.9 30.4 1.0
CB H:GLU270 4.9 31.8 1.0
CG2 H:THR284 4.9 30.9 1.0
CA H:TYR320 4.9 31.2 1.0

Caesium binding site 5 out of 9 in 5tcj

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Caesium binding site 5 out of 9 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 Caesium with other atoms in the Cs binding site number 5 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:Cs502

b:51.3
occ:0.80
OG1 F:THR284 3.0 32.5 1.0
O F:HOH616 3.0 47.2 1.0
O F:TYR320 3.0 31.9 1.0
O F:GLY322 3.0 30.6 1.0
O F:GLY246 3.0 34.1 1.0
O F:ALA282 3.1 33.6 1.0
CB F:THR284 4.0 33.8 1.0
O F:VAL245 4.0 33.5 1.0
C F:GLY246 4.0 33.1 1.0
C F:TYR320 4.2 32.2 1.0
C F:GLY322 4.2 31.4 1.0
C F:ALA282 4.3 34.8 1.0
O F:LEU318 4.4 32.6 1.0
CA F:GLY246 4.5 33.0 1.0
N F:THR284 4.6 34.7 1.0
CB F:ALA282 4.6 33.9 1.0
N F:GLY322 4.7 32.6 1.0
C F:VAL245 4.8 32.7 1.0
C F:PRO321 4.8 33.4 1.0
CD2 F:TYR320 4.8 31.4 1.0
CB F:TYR320 4.9 31.4 1.0
CB F:VAL323 4.9 31.4 1.0
CA F:THR284 4.9 34.8 1.0
OE1 F:GLU270 4.9 36.0 1.0
CA F:TYR320 5.0 32.4 1.0
CG2 F:THR284 5.0 34.6 1.0

Caesium binding site 6 out of 9 in 5tcj

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Caesium binding site 6 out of 9 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 Caesium with other atoms in the Cs binding site number 6 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:Cs503

b:42.1
occ:0.80
O F:LEU142 3.0 31.6 1.0
O F:HOH698 3.3 39.7 1.0
O F:HOH664 3.3 36.0 1.0
O F:HOH668 3.3 27.9 1.0
O H:HOH647 3.4 25.6 1.0
O1 F:FMT506 3.7 46.7 1.0
O F:GLY167 3.9 30.6 1.0
O F:CYS137 3.9 30.4 1.0
C F:LEU142 4.0 31.7 1.0
C F:CYS137 4.2 29.3 1.0
N F:ALA138 4.2 28.7 1.0
CA F:ALA138 4.3 29.5 1.0
C F:GLY167 4.5 30.4 1.0
CB F:CYS137 4.6 29.4 1.0
O F:LEU166 4.6 29.5 1.0
N F:LEU142 4.6 31.2 1.0
CA F:ASP143 4.7 32.1 1.0
N F:ASP143 4.7 32.2 1.0
N F:CYS144 4.8 30.9 1.0
C F:FMT506 4.8 47.2 1.0
CB F:CYS144 4.9 30.6 1.0
CA F:GLY167 4.9 30.6 1.0
CB F:ALA138 5.0 29.2 1.0
CA F:LEU142 5.0 31.6 1.0
O F:HOH608 5.0 34.6 1.0

Caesium binding site 7 out of 9 in 5tcj

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Caesium binding site 7 out of 9 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 Caesium with other atoms in the Cs binding site number 7 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:Cs504

b:54.8
occ:0.50
O H:GLY67 2.9 31.9 1.0
O F:HOH715 3.0 43.2 1.0
O H:HOH736 3.0 47.8 1.0
O F:GLY67 3.0 33.4 1.0
O F:PRO69 3.4 30.8 1.0
O H:PRO69 3.5 27.9 1.0
C F:GLY67 4.0 32.6 1.0
C H:GLY67 4.0 31.2 1.0
O H:HOH673 4.2 43.5 1.0
O F:HOH654 4.2 37.0 1.0
O F:HOH649 4.3 12.8 0.5
O H:HOH671 4.4 41.7 1.0
O F:HOH658 4.4 21.1 0.5
C F:PRO69 4.6 29.5 1.0
C H:PRO69 4.6 27.6 1.0
CA F:GLY67 4.6 32.5 1.0
CA H:GLY67 4.7 31.0 1.0
OE1 B:GLN52 4.7 45.8 1.0
C H:ARG68 4.8 30.1 1.0
C F:ARG68 4.9 31.4 1.0
O F:ARG68 4.9 31.7 1.0
O H:ARG68 4.9 30.3 1.0
N H:PRO69 5.0 29.4 1.0

Caesium binding site 8 out of 9 in 5tcj

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Caesium binding site 8 out of 9 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 Caesium with other atoms in the Cs binding site number 8 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:Cs502

b:47.2
occ:0.80
O D:HOH685 3.0 33.9 1.0
OG1 D:THR284 3.0 30.0 1.0
O D:TYR320 3.0 31.3 1.0
O D:HOH648 3.1 41.3 1.0
O D:GLY322 3.1 29.6 1.0
O D:GLY246 3.1 30.0 1.0
O D:ALA282 3.2 29.3 1.0
O D:VAL245 3.9 29.5 1.0
CB D:THR284 4.0 31.0 1.0
C D:GLY246 4.1 29.8 1.0
C D:TYR320 4.2 30.7 1.0
C D:GLY322 4.3 30.3 1.0
O D:LEU318 4.3 31.2 1.0
C D:ALA282 4.4 30.0 1.0
CA D:GLY246 4.4 29.2 1.0
N D:THR284 4.6 30.9 1.0
CB D:ALA282 4.6 28.9 1.0
C D:VAL245 4.7 28.8 1.0
N D:GLY322 4.8 31.0 1.0
CB D:VAL323 4.8 29.6 1.0
C D:PRO321 4.9 31.4 1.0
CB D:TYR320 4.9 29.3 1.0
CB D:GLU270 4.9 31.4 1.0
CA D:THR284 4.9 31.6 1.0
CD2 D:TYR320 5.0 28.8 1.0
OE1 D:GLU270 5.0 34.9 1.0
CA D:TYR320 5.0 30.1 1.0

Caesium binding site 9 out of 9 in 5tcj

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Caesium binding site 9 out of 9 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 Caesium with other atoms in the Cs binding site number 9 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:Cs503

b:45.0
occ:0.80
O D:LEU142 3.0 31.2 1.0
O D:HOH656 3.2 31.7 1.0
O D:HOH667 3.3 24.4 1.0
O D:HOH678 3.3 28.6 1.0
O D:CYS137 3.7 30.5 1.0
C D:LEU142 4.0 31.5 1.0
C D:CYS137 4.1 29.8 1.0
O D:GLY167 4.2 30.3 1.0
N D:ALA138 4.3 29.6 1.0
CA D:ALA138 4.3 30.3 1.0
CB D:CYS137 4.5 29.8 1.0
N D:LEU142 4.6 31.7 1.0
C D:GLY167 4.7 29.6 1.0
CA D:ASP143 4.7 31.6 1.0
N D:ASP143 4.7 31.6 1.0
O D:LEU166 4.7 29.5 1.0
N D:CYS144 4.9 30.1 1.0
CA D:GLY167 4.9 30.3 1.0
CA D:CYS137 5.0 29.5 1.0
CA D:LEU142 5.0 31.7 1.0
CB D:CYS144 5.0 29.7 1.0
C D:GLY141 5.0 32.5 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: Sun Dec 13 10:56:51 2020

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