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Fluorine in PDB 5trg: Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2

Enzymatic activity of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2

All present enzymatic activity of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2:
3.4.25.1;

Protein crystallography data

The structure of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2, PDB code: 5trg was solved by H.-C.Hsu, H.Fan, R.K.Singh, R.Wang, G.Sukenick, C.Nathan, G.Lin, H.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.53 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 120.045, 219.087, 137.894, 90.00, 104.87, 90.00
R / Rfree (%) 16 / 21.6

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Fluorine atom in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 (pdb code 5trg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2, PDB code: 5trg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 14 in 5trg

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Fluorine binding site 1 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F301

b:62.0
occ:1.00
 F24 H:7HJ301 0.0 62.0 1.0
C23 H:7HJ301 1.3 52.6 1.0
C25 H:7HJ301 2.3 48.4 1.0
C22 H:7HJ301 2.4 44.5 1.0
C26 H:7HJ301 3.6 54.9 1.0
C21 H:7HJ301 3.6 49.6 1.0
O H:GLY97 4.1 56.0 1.0
C20 H:7HJ301 4.1 53.8 1.0
C39 H:7HJ301 4.5 39.4 1.0
CG2 H:THR48 4.5 38.1 1.0

Fluorine binding site 2 out of 14 in 5trg

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Fluorine binding site 2 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F301

b:65.3
occ:1.00
 F24 I:7HJ301 0.0 65.3 1.0
C23 I:7HJ301 1.3 48.0 1.0
C22 I:7HJ301 2.3 51.0 1.0
C25 I:7HJ301 2.4 44.6 1.0
C21 I:7HJ301 3.6 46.3 1.0
C26 I:7HJ301 3.6 43.9 1.0
C20 I:7HJ301 4.1 41.8 1.0
O I:GLY97 4.3 45.2 1.0
OG1 I:THR48 4.5 36.7 1.0
C39 I:7HJ301 4.6 40.9 1.0
C40 I:7HJ301 5.0 45.5 1.0

Fluorine binding site 3 out of 14 in 5trg

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Fluorine binding site 3 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F301

b:55.1
occ:1.00
 F24 J:7HJ301 0.0 55.1 1.0
C23 J:7HJ301 1.3 41.7 1.0
C22 J:7HJ301 2.3 39.8 1.0
C25 J:7HJ301 2.4 38.5 1.0
C21 J:7HJ301 3.6 44.2 1.0
C26 J:7HJ301 3.6 43.5 1.0
C20 J:7HJ301 4.1 39.7 1.0
O J:GLY97 4.1 45.8 1.0
CG2 J:THR48 4.2 34.4 1.0
C41 J:7HJ301 4.5 47.2 1.0
C39 J:7HJ301 4.5 40.4 1.0
C40 J:7HJ301 4.7 46.2 1.0

Fluorine binding site 4 out of 14 in 5trg

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Fluorine binding site 4 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F301

b:43.2
occ:1.00
 F24 K:7HJ301 0.0 43.2 1.0
C23 K:7HJ301 1.3 34.8 1.0
C25 K:7HJ301 2.3 31.6 1.0
C22 K:7HJ301 2.4 35.9 1.0
C26 K:7HJ301 3.6 33.0 1.0
C21 K:7HJ301 3.6 33.8 1.0
O K:GLY97 4.1 41.2 1.0
C20 K:7HJ301 4.1 31.7 1.0
C39 K:7HJ301 4.5 38.5 1.0
CB K:THR48 4.7 29.3 1.0
C40 K:7HJ301 4.9 47.0 1.0
OG1 K:THR48 4.9 45.4 1.0

Fluorine binding site 5 out of 14 in 5trg

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Fluorine binding site 5 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
L:F301

b:56.7
occ:1.00
 F24 L:7HJ301 0.0 56.7 1.0
C23 L:7HJ301 1.3 53.0 1.0
C25 L:7HJ301 2.4 51.4 1.0
C22 L:7HJ301 2.4 49.6 1.0
C26 L:7HJ301 3.6 46.5 1.0
C21 L:7HJ301 3.6 49.6 1.0
O L:GLY97 3.8 52.9 1.0
C20 L:7HJ301 4.2 50.8 1.0
CG2 L:THR48 4.2 36.9 1.0
C39 L:7HJ301 4.5 44.5 1.0
C41 L:7HJ301 4.8 54.5 1.0
C40 L:7HJ301 4.8 50.0 1.0
C L:GLY97 4.9 41.7 1.0
CB L:THR48 5.0 40.1 1.0

Fluorine binding site 6 out of 14 in 5trg

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Fluorine binding site 6 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
M:F301

b:68.3
occ:1.00
 F24 M:7HJ301 0.0 68.3 1.0
C23 M:7HJ301 1.3 54.7 1.0
C22 M:7HJ301 2.4 54.8 1.0
C25 M:7HJ301 2.4 52.8 1.0
C26 M:7HJ301 3.6 54.4 1.0
C21 M:7HJ301 3.6 46.4 1.0
O M:GLY97 3.9 45.8 1.0
CG2 M:THR48 4.0 34.3 1.0
C20 M:7HJ301 4.1 40.3 1.0
C39 M:7HJ301 4.6 39.1 1.0
CB M:THR48 5.0 28.6 1.0

Fluorine binding site 7 out of 14 in 5trg

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Fluorine binding site 7 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
N:F301

b:49.1
occ:1.00
 F24 N:7HJ301 0.0 49.1 1.0
C23 N:7HJ301 1.3 39.0 1.0
C25 N:7HJ301 2.3 44.6 1.0
C22 N:7HJ301 2.3 31.8 1.0
C21 N:7HJ301 3.6 34.2 1.0
C26 N:7HJ301 3.6 41.1 1.0
C20 N:7HJ301 4.1 35.0 1.0
O N:GLY97 4.2 51.6 1.0
C39 N:7HJ301 4.3 35.9 1.0
OG1 N:THR48 4.5 37.5 1.0
C40 N:7HJ301 4.7 45.5 1.0
CG2 N:THR48 4.9 34.9 1.0

Fluorine binding site 8 out of 14 in 5trg

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Fluorine binding site 8 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
V:F301

b:53.3
occ:1.00
 F24 V:7HJ301 0.0 53.3 1.0
C23 V:7HJ301 1.3 36.0 1.0
C25 V:7HJ301 2.4 32.2 1.0
C22 V:7HJ301 2.4 28.2 1.0
C26 V:7HJ301 3.6 34.4 1.0
C21 V:7HJ301 3.6 29.1 1.0
C20 V:7HJ301 4.1 31.5 1.0
O V:GLY97 4.3 40.9 1.0
CG2 V:THR48 4.4 34.7 1.0
C39 V:7HJ301 4.4 37.1 1.0
C40 V:7HJ301 5.0 44.8 1.0

Fluorine binding site 9 out of 14 in 5trg

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Fluorine binding site 9 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
W:F301

b:52.0
occ:1.00
 F24 W:7HJ301 0.0 52.0 1.0
C23 W:7HJ301 1.3 37.7 1.0
C22 W:7HJ301 2.3 33.6 1.0
C25 W:7HJ301 2.3 37.6 1.0
C26 W:7HJ301 3.6 37.7 1.0
C21 W:7HJ301 3.6 33.1 1.0
O W:GLY97 4.0 46.3 1.0
C20 W:7HJ301 4.1 32.9 1.0
CG2 W:THR48 4.3 25.6 1.0
C39 W:7HJ301 4.3 38.9 1.0
C40 W:7HJ301 4.8 42.4 1.0
CB W:THR48 5.0 25.9 1.0

Fluorine binding site 10 out of 14 in 5trg

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Fluorine binding site 10 out of 14 in the Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Mycobacterium Tuberculosis Proteasome in Complex with N, C-Capped Dipeptide Dplg-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
X:F301

b:56.4
occ:1.00
 F24 X:7HJ301 0.0 56.4 1.0
C23 X:7HJ301 1.3 59.5 1.0
C22 X:7HJ301 2.4 54.0 1.0
C25 X:7HJ301 2.4 51.7 1.0
C21 X:7HJ301 3.6 52.9 1.0
C26 X:7HJ301 3.6 45.2 1.0
O X:GLY97 3.9 40.7 1.0
C39 X:7HJ301 4.1 52.9 1.0
C20 X:7HJ301 4.2 48.7 1.0
OG1 X:THR48 4.4 40.4 1.0
C40 X:7HJ301 4.7 60.3 1.0
C X:GLY97 4.9 37.5 1.0

Reference:

H.C.Hsu, P.K.Singh, H.Fan, R.Wang, G.Sukenick, C.Nathan, G.Lin, H.Li. Structural Basis For the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium Tuberculosis Proteasome. Biochemistry V. 56 324 2017.
ISSN: ISSN 1520-4995
PubMed: 27976853
DOI: 10.1021/ACS.BIOCHEM.6B01107
Page generated: Thu Aug 1 15:22:50 2024

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