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Fluorine in PDB 6wnk: Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome

Enzymatic activity of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome

All present enzymatic activity of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome:
3.4.25.1;

Protein crystallography data

The structure of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome, PDB code: 6wnk was solved by H.C.Hsu, H.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 87.59 / 2.28
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 155.635, 115.949, 208.113, 90, 91.58, 90
R / Rfree (%) 20 / 23.8

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome (pdb code 6wnk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome, PDB code: 6wnk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 14 in 6wnk

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Fluorine binding site 1 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F301

b:38.7
occ:1.00
 F27 H:U5Y301 0.0 38.7 1.0
C26 H:U5Y301 1.4 28.0 1.0
C25 H:U5Y301 2.4 26.2 1.0
C28 H:U5Y301 2.4 27.2 1.0
C24 H:U5Y301 2.8 27.8 1.0
CB H:SER20 3.2 23.6 1.0
N23 H:U5Y301 3.2 32.2 1.0
CB H:ALA49 3.2 26.1 1.0
C11 H:U5Y301 3.6 30.7 1.0
C31 H:U5Y301 3.6 28.1 1.0
C29 H:U5Y301 3.6 29.7 1.0
C12 H:U5Y301 3.7 34.1 1.0
C22 H:U5Y301 3.7 31.9 1.0
O32 H:U5Y301 3.8 25.8 1.0
CG1 H:VAL31 3.8 27.8 1.0
CA H:ALA49 4.1 30.2 1.0
CA H:SER20 4.1 28.0 1.0
C30 H:U5Y301 4.1 26.9 1.0
CG2 H:VAL31 4.2 27.5 1.0
OG H:SER20 4.3 33.8 1.0
C10 H:U5Y301 4.3 31.4 1.0
C13 H:U5Y301 4.3 33.5 1.0
CB H:VAL31 4.5 28.9 1.0
O H:ARG19 4.6 29.7 1.0
C21 H:U5Y301 4.8 25.3 1.0
N H:SER20 4.8 30.8 1.0
N H:ALA49 4.9 25.9 1.0
C09 H:U5Y301 4.9 32.3 1.0
CE H:LYS33 4.9 25.4 1.0
N20 H:U5Y301 4.9 25.6 1.0
C14 H:U5Y301 4.9 33.5 1.0

Fluorine binding site 2 out of 14 in 6wnk

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Fluorine binding site 2 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F301

b:32.0
occ:1.00
 F27 I:U5Y301 0.0 32.0 1.0
C26 I:U5Y301 1.4 30.6 1.0
C25 I:U5Y301 2.4 29.7 1.0
C28 I:U5Y301 2.4 30.3 1.0
C24 I:U5Y301 2.8 26.6 1.0
CB I:SER20 3.2 28.1 1.0
N23 I:U5Y301 3.3 31.6 1.0
CB I:ALA49 3.3 32.3 1.0
C31 I:U5Y301 3.6 27.5 1.0
C11 I:U5Y301 3.6 30.8 1.0
C29 I:U5Y301 3.6 29.4 1.0
C12 I:U5Y301 3.7 36.9 1.0
CG1 I:VAL31 3.8 27.2 1.0
C22 I:U5Y301 3.8 28.2 1.0
O32 I:U5Y301 3.9 31.1 1.0
CA I:ALA49 4.1 33.0 1.0
CA I:SER20 4.1 28.1 1.0
C30 I:U5Y301 4.1 24.9 1.0
CG2 I:VAL31 4.2 22.9 1.0
OG I:SER20 4.3 34.6 1.0
C10 I:U5Y301 4.3 29.4 1.0
C13 I:U5Y301 4.3 34.9 1.0
O I:ARG19 4.4 26.5 1.0
CB I:VAL31 4.5 31.8 1.0
N I:SER20 4.8 29.4 1.0
CE I:LYS33 4.8 27.0 1.0
N I:ALA49 4.9 31.1 1.0
C21 I:U5Y301 4.9 31.6 1.0
C09 I:U5Y301 4.9 34.4 1.0
C14 I:U5Y301 4.9 35.8 1.0
N20 I:U5Y301 4.9 26.4 1.0
C I:ARG19 5.0 28.0 1.0

Fluorine binding site 3 out of 14 in 6wnk

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Fluorine binding site 3 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F301

b:39.0
occ:1.00
 F27 J:U5Y301 0.0 39.0 1.0
C26 J:U5Y301 1.4 32.9 1.0
C25 J:U5Y301 2.4 34.1 1.0
C28 J:U5Y301 2.4 32.5 1.0
C24 J:U5Y301 2.8 38.7 1.0
N23 J:U5Y301 3.2 37.9 1.0
CB J:ALA49 3.2 35.7 1.0
CB J:SER20 3.5 34.2 1.0
C31 J:U5Y301 3.6 28.7 1.0
C29 J:U5Y301 3.6 27.8 1.0
C12 J:U5Y301 3.7 37.8 1.0
CG1 J:VAL31 3.8 34.3 1.0
C11 J:U5Y301 3.8 35.4 1.0
C22 J:U5Y301 3.8 34.0 1.0
CA J:ALA49 4.0 35.3 1.0
O32 J:U5Y301 4.0 33.2 1.0
C30 J:U5Y301 4.1 27.1 1.0
C13 J:U5Y301 4.3 31.1 1.0
CG2 J:VAL31 4.3 33.2 1.0
CA J:SER20 4.4 33.4 1.0
C10 J:U5Y301 4.5 36.5 1.0
OG J:SER20 4.5 38.3 1.0
CB J:VAL31 4.5 41.0 1.0
O J:ARG19 4.6 35.7 1.0
N J:ALA49 4.8 32.5 1.0
C21 J:U5Y301 4.8 37.3 1.0
C14 J:U5Y301 4.9 33.0 1.0
CE J:LYS33 4.9 29.2 1.0
C09 J:U5Y301 4.9 35.7 1.0
N20 J:U5Y301 5.0 35.0 1.0

Fluorine binding site 4 out of 14 in 6wnk

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Fluorine binding site 4 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F301

b:45.7
occ:1.00
 F27 K:U5Y301 0.0 45.7 1.0
C26 K:U5Y301 1.4 40.4 1.0
C25 K:U5Y301 2.4 32.0 1.0
C28 K:U5Y301 2.4 37.9 1.0
C24 K:U5Y301 2.8 38.3 1.0
CB K:SER20 3.2 41.4 1.0
N23 K:U5Y301 3.2 36.5 1.0
CB K:ALA49 3.3 38.9 1.0
O32 K:U5Y301 3.4 35.3 1.0
C22 K:U5Y301 3.5 34.6 1.0
C12 K:U5Y301 3.6 36.6 1.0
C31 K:U5Y301 3.6 31.2 1.0
C29 K:U5Y301 3.7 36.1 1.0
C11 K:U5Y301 3.7 39.0 1.0
CG1 K:VAL31 3.9 37.5 1.0
CA K:SER20 4.1 38.3 1.0
CA K:ALA49 4.1 39.9 1.0
C30 K:U5Y301 4.1 37.1 1.0
C13 K:U5Y301 4.2 33.2 1.0
OG K:SER20 4.2 38.5 1.0
CG2 K:VAL31 4.2 40.7 1.0
C10 K:U5Y301 4.4 39.1 1.0
O K:ARG19 4.5 36.1 1.0
CB K:VAL31 4.5 42.4 1.0
C21 K:U5Y301 4.6 37.2 1.0
N20 K:U5Y301 4.7 30.2 1.0
CE K:LYS33 4.7 31.3 1.0
C14 K:U5Y301 4.8 36.6 1.0
N K:ALA49 4.9 35.4 1.0
C09 K:U5Y301 4.9 39.8 1.0
N K:SER20 4.9 38.5 1.0
C05 K:U5Y301 5.0 34.3 1.0

Fluorine binding site 5 out of 14 in 6wnk

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Fluorine binding site 5 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
L:F301

b:48.5
occ:1.00
 F27 L:U5Y301 0.0 48.5 1.0
C26 L:U5Y301 1.4 29.2 1.0
C28 L:U5Y301 2.4 31.4 1.0
C25 L:U5Y301 2.4 29.3 1.0
C24 L:U5Y301 2.8 34.2 1.0
CB L:ALA49 3.2 32.8 1.0
CB L:SER20 3.3 36.8 1.0
N23 L:U5Y301 3.3 40.5 1.0
C12 L:U5Y301 3.6 36.8 1.0
C13 L:U5Y301 3.6 41.1 1.0
C29 L:U5Y301 3.6 34.1 1.0
C31 L:U5Y301 3.6 33.0 1.0
CG1 L:VAL31 3.7 35.3 1.0
C22 L:U5Y301 3.8 35.4 1.0
O32 L:U5Y301 3.9 35.4 1.0
CA L:ALA49 4.0 38.5 1.0
C30 L:U5Y301 4.1 32.5 1.0
CG2 L:VAL31 4.2 33.9 1.0
CA L:SER20 4.2 38.0 1.0
OG L:SER20 4.3 39.6 1.0
C11 L:U5Y301 4.4 37.5 1.0
C14 L:U5Y301 4.4 42.4 1.0
CB L:VAL31 4.4 42.5 1.0
O L:ARG19 4.6 31.5 1.0
CE L:LYS33 4.6 30.4 1.0
N L:ALA49 4.8 34.6 1.0
C21 L:U5Y301 4.9 39.4 1.0
N L:SER20 4.9 29.9 1.0
N20 L:U5Y301 4.9 33.7 1.0
C10 L:U5Y301 5.0 38.7 1.0
C09 L:U5Y301 5.0 43.6 1.0

Fluorine binding site 6 out of 14 in 6wnk

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Fluorine binding site 6 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
M:F301

b:45.7
occ:1.00
 F27 M:U5Y301 0.0 45.7 1.0
C26 M:U5Y301 1.4 33.2 1.0
C25 M:U5Y301 2.4 35.0 1.0
C28 M:U5Y301 2.4 34.5 1.0
C24 M:U5Y301 2.8 39.9 1.0
CB M:ALA49 3.3 37.8 1.0
N23 M:U5Y301 3.3 34.9 1.0
CB M:SER20 3.3 32.0 1.0
CG1 M:VAL31 3.6 35.6 1.0
C31 M:U5Y301 3.6 34.6 1.0
C29 M:U5Y301 3.7 36.7 1.0
C22 M:U5Y301 3.7 37.0 1.0
O32 M:U5Y301 3.8 33.0 1.0
C13 M:U5Y301 3.8 38.6 1.0
C12 M:U5Y301 3.8 38.5 1.0
CA M:ALA49 4.1 36.8 1.0
C30 M:U5Y301 4.1 40.2 1.0
CA M:SER20 4.2 39.0 1.0
CG2 M:VAL31 4.2 34.1 1.0
CB M:VAL31 4.4 43.0 1.0
C14 M:U5Y301 4.5 37.1 1.0
OG M:SER20 4.5 41.5 1.0
C11 M:U5Y301 4.5 40.4 1.0
O M:ARG19 4.5 38.7 1.0
CE M:LYS33 4.8 29.6 1.0
C21 M:U5Y301 4.8 37.5 1.0
N M:ALA49 4.9 33.3 1.0
N20 M:U5Y301 4.9 32.8 1.0
N M:SER20 4.9 39.7 1.0

Fluorine binding site 7 out of 14 in 6wnk

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Fluorine binding site 7 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
N:F301

b:43.3
occ:1.00
 F27 N:U5Y301 0.0 43.3 1.0
C26 N:U5Y301 1.4 35.1 1.0
C28 N:U5Y301 2.4 27.7 1.0
C25 N:U5Y301 2.4 35.6 1.0
C24 N:U5Y301 2.8 36.3 1.0
CB N:ALA49 3.3 33.4 1.0
N23 N:U5Y301 3.3 41.4 1.0
C12 N:U5Y301 3.5 36.6 1.0
C11 N:U5Y301 3.6 40.5 1.0
CG1 N:VAL31 3.6 38.0 1.0
C29 N:U5Y301 3.6 37.6 1.0
C31 N:U5Y301 3.6 31.5 1.0
CB N:SER20 3.7 37.2 1.0
OG N:SER20 4.0 49.0 1.0
C22 N:U5Y301 4.0 33.7 1.0
CA N:ALA49 4.0 33.1 1.0
CG2 N:VAL31 4.1 39.4 1.0
O32 N:U5Y301 4.1 31.7 1.0
C13 N:U5Y301 4.1 36.4 1.0
C30 N:U5Y301 4.1 35.6 1.0
CA N:SER20 4.3 36.1 1.0
C10 N:U5Y301 4.3 32.7 1.0
CB N:VAL31 4.4 37.8 1.0
O N:ARG19 4.7 36.6 1.0
C14 N:U5Y301 4.8 31.7 1.0
CE N:LYS33 4.8 31.1 1.0
C09 N:U5Y301 4.9 38.8 1.0
N N:ALA49 4.9 31.9 1.0

Fluorine binding site 8 out of 14 in 6wnk

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Fluorine binding site 8 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
V:F301

b:38.0
occ:1.00
 F27 V:U5Y301 0.0 38.0 1.0
C26 V:U5Y301 1.4 34.4 1.0
C28 V:U5Y301 2.4 29.5 1.0
C25 V:U5Y301 2.4 33.2 1.0
C24 V:U5Y301 2.8 30.1 1.0
CB V:ALA49 3.3 30.0 1.0
N23 V:U5Y301 3.3 32.2 1.0
CB V:SER20 3.3 39.4 1.0
C11 V:U5Y301 3.6 34.3 1.0
C12 V:U5Y301 3.6 32.2 1.0
C29 V:U5Y301 3.6 35.2 1.0
C31 V:U5Y301 3.7 31.4 1.0
CG1 V:VAL31 3.8 31.8 1.0
C22 V:U5Y301 3.8 34.4 1.0
O32 V:U5Y301 3.9 37.1 1.0
CG2 V:VAL31 4.0 36.5 1.0
CA V:ALA49 4.1 29.2 1.0
CA V:SER20 4.1 36.4 1.0
C30 V:U5Y301 4.1 34.5 1.0
C10 V:U5Y301 4.3 31.0 1.0
C13 V:U5Y301 4.3 34.1 1.0
OG V:SER20 4.4 34.4 1.0
CB V:VAL31 4.4 40.6 1.0
O V:ARG19 4.4 34.4 1.0
N V:SER20 4.8 34.9 1.0
CE V:LYS33 4.8 27.3 1.0
C21 V:U5Y301 4.9 38.9 1.0
C09 V:U5Y301 4.9 34.0 1.0
C14 V:U5Y301 4.9 34.6 1.0
N V:ALA49 4.9 24.6 1.0
N20 V:U5Y301 5.0 29.5 1.0

Fluorine binding site 9 out of 14 in 6wnk

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Fluorine binding site 9 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
W:F302

b:39.0
occ:1.00
 F27 W:U5Y302 0.0 39.0 1.0
C26 W:U5Y302 1.4 29.9 1.0
C25 W:U5Y302 2.4 31.6 1.0
C28 W:U5Y302 2.4 32.3 1.0
C24 W:U5Y302 2.8 33.8 1.0
N23 W:U5Y302 3.2 31.7 1.0
CB W:SER20 3.2 32.0 1.0
CB W:ALA49 3.3 29.6 1.0
C12 W:U5Y302 3.6 30.2 1.0
C13 W:U5Y302 3.6 34.3 1.0
C31 W:U5Y302 3.6 30.1 1.0
C29 W:U5Y302 3.7 31.7 1.0
C22 W:U5Y302 3.7 32.1 1.0
CG1 W:VAL31 3.8 32.1 1.0
O32 W:U5Y302 3.8 29.1 1.0
CA W:ALA49 4.0 29.7 1.0
CA W:SER20 4.1 31.7 1.0
C30 W:U5Y302 4.1 29.1 1.0
CG2 W:VAL31 4.2 31.2 1.0
C11 W:U5Y302 4.3 32.0 1.0
C14 W:U5Y302 4.3 29.9 1.0
OG W:SER20 4.3 34.5 1.0
O W:ARG19 4.5 35.2 1.0
CB W:VAL31 4.5 32.3 1.0
C21 W:U5Y302 4.8 34.8 1.0
N W:ALA49 4.8 27.5 1.0
N20 W:U5Y302 4.8 32.1 1.0
CE W:LYS33 4.8 27.6 1.0
N W:SER20 4.8 34.1 1.0
C10 W:U5Y302 4.9 32.4 1.0
C09 W:U5Y302 4.9 32.4 1.0
C05 W:U5Y302 4.9 30.4 1.0

Fluorine binding site 10 out of 14 in 6wnk

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Fluorine binding site 10 out of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe atom residue distance (Å) B Occ
X:F302

b:32.0
occ:1.00
 F27 X:U5Y302 0.0 32.0 1.0
C26 X:U5Y302 1.4 26.6 1.0
C25 X:U5Y302 2.4 24.2 1.0
C28 X:U5Y302 2.4 26.6 1.0
C24 X:U5Y302 2.8 22.4 1.0
CB X:SER20 3.2 23.7 1.0
N23 X:U5Y302 3.2 31.6 1.0
CB X:ALA49 3.3 30.6 1.0
C11 X:U5Y302 3.6 25.8 1.0
C31 X:U5Y302 3.6 25.3 1.0
C29 X:U5Y302 3.7 28.5 1.0
C12 X:U5Y302 3.7 27.3 1.0
C22 X:U5Y302 3.7 30.6 1.0
O32 X:U5Y302 3.8 29.9 1.0
CG1 X:VAL31 3.9 23.8 1.0
CA X:ALA49 4.1 27.3 1.0
CA X:SER20 4.1 32.3 1.0
CG2 X:VAL31 4.1 27.3 1.0
C30 X:U5Y302 4.1 28.1 1.0
C10 X:U5Y302 4.3 27.6 1.0
OG X:SER20 4.3 35.0 1.0
C13 X:U5Y302 4.3 25.5 1.0
CB X:VAL31 4.5 30.3 1.0
O X:ARG19 4.5 28.1 1.0
C21 X:U5Y302 4.8 29.6 1.0
N X:ALA49 4.8 26.2 1.0
C09 X:U5Y302 4.8 23.4 1.0
N20 X:U5Y302 4.8 26.9 1.0
N X:SER20 4.8 29.5 1.0
C14 X:U5Y302 4.9 27.4 1.0
CE X:LYS33 4.9 25.6 1.0
C05 X:U5Y302 5.0 26.7 1.0

Reference:

H.Zhang, H.C.Hsu, R.Hara, H.Li, G.Lin. Macrocyclic Peptides That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00296
Page generated: Fri Aug 2 03:49:49 2024

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