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Fluorine in PDB 6ocw: Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85:
3.4.25.1;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85, PDB code: 6ocw 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) 42.82 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 120.183, 198.647, 166.355, 90.00, 103.58, 90.00
R / Rfree (%) 18.6 / 24.1

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 (pdb code 6ocw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 28 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85, PDB code: 6ocw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 28 in 6ocw

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Fluorine binding site 1 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


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 Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F301

b:24.5
occ:1.00
F34 H:M6M301 0.0 24.5 1.0
C33 H:M6M301 1.4 21.3 1.0
C35 H:M6M301 2.4 17.6 1.0
C32 H:M6M301 2.4 22.1 1.0
CG2 H:VAL53 3.3 21.5 1.0
O H:ARG32 3.3 21.3 1.0
C36 H:M6M301 3.6 21.1 1.0
C31 H:M6M301 3.7 19.8 1.0
CB H:ALA52 3.7 15.8 1.0
CA H:LYS33 4.0 26.7 1.0
N H:VAL53 4.0 23.6 1.0
O H:ALA49 4.1 17.3 1.0
C30 H:M6M301 4.1 20.5 1.0
CG H:LYS33 4.1 16.3 1.0
C H:ARG32 4.3 23.3 1.0
CB H:LYS33 4.4 20.9 1.0
C H:ALA52 4.4 23.9 1.0
O H:ILE45 4.4 22.1 1.0
CA H:VAL53 4.5 25.5 1.0
CB H:VAL53 4.5 25.0 1.0
CE2 H:TYR35 4.6 27.3 1.0
N H:LYS33 4.6 22.6 1.0
CA H:ALA49 4.6 20.2 1.0
CA H:ALA52 4.7 22.6 1.0
F37 H:M6M301 4.7 35.3 1.0
OH H:TYR35 4.8 41.4 1.0
C H:ALA49 4.8 21.7 1.0
C H:LYS33 5.0 24.6 1.0

Fluorine binding site 2 out of 28 in 6ocw

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Fluorine binding site 2 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F301

b:35.3
occ:1.00
F37 H:M6M301 0.0 35.3 1.0
C36 H:M6M301 1.4 21.1 1.0
C35 H:M6M301 2.4 17.6 1.0
C30 H:M6M301 2.4 20.5 1.0
C29 H:M6M301 2.9 24.4 1.0
CB H:ALA49 3.3 17.5 1.0
CG2 H:VAL31 3.5 18.5 1.0
CB H:SER20 3.6 14.9 1.0
C33 H:M6M301 3.6 21.3 1.0
N28 H:M6M301 3.6 23.9 1.0
C31 H:M6M301 3.6 19.8 1.0
CB H:VAL31 3.7 20.4 1.0
CG1 H:VAL31 3.8 15.2 1.0
O H:ARG19 4.0 12.9 1.0
O27 H:M6M301 4.0 26.9 1.0
C32 H:M6M301 4.1 22.1 1.0
CA H:ALA49 4.1 20.2 1.0
C26 H:M6M301 4.2 23.5 1.0
CA H:SER20 4.2 18.1 1.0
OG H:SER20 4.2 24.7 1.0
CE H:LYS33 4.2 15.1 1.0
C16 H:M6M301 4.4 12.7 1.0
C H:ARG19 4.7 16.4 1.0
F34 H:M6M301 4.7 24.5 1.0
N H:SER20 4.8 17.6 1.0
N H:ALA49 4.8 26.9 1.0
CG H:LYS33 5.0 16.3 1.0

Fluorine binding site 3 out of 28 in 6ocw

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Fluorine binding site 3 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


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 Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F301

b:27.4
occ:1.00
F34 I:M6M301 0.0 27.4 1.0
C33 I:M6M301 1.4 18.5 1.0
C35 I:M6M301 2.4 15.8 1.0
C32 I:M6M301 2.4 20.5 1.0
CB I:ALA52 3.4 11.9 1.0
CG2 I:VAL53 3.5 17.6 1.0
O I:ARG32 3.6 22.6 1.0
C36 I:M6M301 3.6 19.0 1.0
C31 I:M6M301 3.7 19.0 1.0
CA I:LYS33 3.9 20.1 1.0
N I:VAL53 4.0 16.1 1.0
CB I:LYS33 4.1 15.9 1.0
O I:ALA49 4.1 17.1 1.0
C30 I:M6M301 4.1 20.2 1.0
CG I:LYS33 4.2 20.0 1.0
O I:ILE45 4.3 21.3 1.0
C I:ARG32 4.4 26.3 1.0
C I:ALA52 4.4 19.1 1.0
CA I:ALA52 4.5 17.6 1.0
CA I:VAL53 4.5 19.9 1.0
N I:LYS33 4.5 20.5 1.0
CA I:ALA49 4.6 14.9 1.0
CB I:VAL53 4.6 14.2 1.0
CG1 I:VAL31 4.7 22.2 1.0
CE2 I:TYR35 4.7 28.4 1.0
F37 I:M6M301 4.7 19.6 1.0
C I:ALA49 4.8 16.8 1.0
C I:LYS33 4.9 23.4 1.0

Fluorine binding site 4 out of 28 in 6ocw

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Fluorine binding site 4 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


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 Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F301

b:19.6
occ:1.00
F37 I:M6M301 0.0 19.6 1.0
C36 I:M6M301 1.3 19.0 1.0
C30 I:M6M301 2.3 20.2 1.0
C35 I:M6M301 2.4 15.8 1.0
C29 I:M6M301 2.8 19.7 1.0
CB I:ALA49 3.2 13.6 1.0
CG1 I:VAL31 3.4 22.2 1.0
N28 I:M6M301 3.5 18.3 1.0
OG I:SER20 3.5 25.0 1.0
C31 I:M6M301 3.6 19.0 1.0
C33 I:M6M301 3.6 18.5 1.0
CB I:SER20 3.7 19.7 1.0
O27 I:M6M301 3.9 20.8 1.0
C26 I:M6M301 4.0 19.3 1.0
CA I:ALA49 4.1 14.9 1.0
C32 I:M6M301 4.1 20.5 1.0
CA I:SER20 4.1 15.8 1.0
O I:ARG19 4.1 19.9 1.0
CB I:VAL31 4.2 23.9 1.0
CG2 I:VAL31 4.2 20.3 1.0
CE I:LYS33 4.4 14.7 1.0
F34 I:M6M301 4.7 27.4 1.0
N I:SER20 4.8 17.6 1.0
C I:ARG19 4.8 19.2 1.0
N I:ALA49 4.8 19.1 1.0
C16 I:M6M301 4.9 17.5 1.0
C07 I:M6M301 5.0 19.8 1.0

Fluorine binding site 5 out of 28 in 6ocw

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Fluorine binding site 5 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F301

b:23.6
occ:1.00
F34 J:M6M301 0.0 23.6 1.0
C33 J:M6M301 1.4 21.1 1.0
C35 J:M6M301 2.4 21.9 1.0
C32 J:M6M301 2.4 18.0 1.0
CG2 J:VAL53 3.3 12.0 1.0
CB J:ALA52 3.3 16.1 1.0
O J:ARG32 3.6 22.8 1.0
C36 J:M6M301 3.6 23.0 1.0
C31 J:M6M301 3.7 20.0 1.0
N J:VAL53 4.0 16.8 1.0
O J:ALA49 4.1 13.8 1.0
CA J:LYS33 4.1 23.1 1.0
CG J:LYS33 4.1 21.9 1.0
C30 J:M6M301 4.1 23.7 1.0
CB J:LYS33 4.3 20.3 1.0
C J:ALA52 4.4 17.6 1.0
C J:ARG32 4.5 22.9 1.0
CA J:ALA52 4.5 18.0 1.0
CA J:VAL53 4.5 18.8 1.0
CB J:VAL53 4.5 21.7 1.0
O J:ILE45 4.6 20.5 1.0
CA J:ALA49 4.7 16.2 1.0
N J:LYS33 4.7 21.2 1.0
F37 J:M6M301 4.7 30.2 1.0
C J:ALA49 4.8 14.4 1.0
CE2 J:TYR35 4.9 24.2 1.0

Fluorine binding site 6 out of 28 in 6ocw

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Fluorine binding site 6 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F301

b:30.2
occ:1.00
F37 J:M6M301 0.0 30.2 1.0
C36 J:M6M301 1.4 23.0 1.0
C35 J:M6M301 2.4 21.9 1.0
C30 J:M6M301 2.4 23.7 1.0
C29 J:M6M301 2.8 20.7 1.0
CB J:SER20 3.4 20.4 1.0
CG2 J:VAL31 3.4 18.4 1.0
N28 J:M6M301 3.5 19.8 1.0
C33 J:M6M301 3.6 21.1 1.0
C31 J:M6M301 3.6 20.0 1.0
CB J:ALA49 3.6 17.8 1.0
OG J:SER20 3.7 25.8 1.0
CG1 J:VAL31 3.8 19.2 1.0
CB J:VAL31 3.8 20.9 1.0
CA J:SER20 3.9 19.6 1.0
O J:ARG19 4.0 21.1 1.0
O27 J:M6M301 4.0 21.4 1.0
C26 J:M6M301 4.1 20.9 1.0
C32 J:M6M301 4.1 18.0 1.0
CE J:LYS33 4.3 19.9 1.0
CA J:ALA49 4.3 16.2 1.0
N J:SER20 4.6 24.5 1.0
C J:ARG19 4.6 27.3 1.0
C16 J:M6M301 4.7 18.4 1.0
F34 J:M6M301 4.7 23.6 1.0
NZ J:LYS33 4.9 16.6 1.0

Fluorine binding site 7 out of 28 in 6ocw

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Fluorine binding site 7 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F301

b:21.2
occ:1.00
F34 K:M6M301 0.0 21.2 1.0
C33 K:M6M301 1.4 18.7 1.0
C35 K:M6M301 2.3 21.5 1.0
C32 K:M6M301 2.4 19.7 1.0
O K:ARG32 3.2 15.8 1.0
CG2 K:VAL53 3.4 18.1 1.0
C36 K:M6M301 3.6 24.4 1.0
C31 K:M6M301 3.7 20.8 1.0
CB K:ALA52 3.8 19.2 1.0
CG K:LYS33 4.0 20.9 1.0
CA K:LYS33 4.1 19.3 1.0
C K:ARG32 4.1 17.8 1.0
C30 K:M6M301 4.1 24.4 1.0
O K:ALA49 4.1 21.6 1.0
N K:VAL53 4.2 18.0 1.0
CB K:LYS33 4.4 17.9 1.0
N K:LYS33 4.6 18.4 1.0
CA K:ALA49 4.6 17.0 1.0
CB K:VAL53 4.7 18.6 1.0
F37 K:M6M301 4.7 31.5 1.0
CA K:VAL53 4.7 20.6 1.0
O K:ILE45 4.7 18.1 1.0
C K:ALA52 4.8 18.7 1.0
C K:ALA49 4.8 15.8 1.0
CA K:ALA52 4.9 18.7 1.0
CB K:ALA49 4.9 19.9 1.0
OH K:TYR35 4.9 21.8 1.0
CE1 K:TYR35 4.9 19.8 1.0

Fluorine binding site 8 out of 28 in 6ocw

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Fluorine binding site 8 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F301

b:31.5
occ:1.00
F37 K:M6M301 0.0 31.5 1.0
C36 K:M6M301 1.4 24.4 1.0
C35 K:M6M301 2.4 21.5 1.0
C30 K:M6M301 2.4 24.4 1.0
C29 K:M6M301 2.9 18.9 1.0
N28 K:M6M301 3.5 20.6 1.0
CB K:ALA49 3.5 19.9 1.0
CB K:SER20 3.6 17.8 1.0
CG2 K:VAL31 3.6 20.8 1.0
OG K:SER20 3.6 25.2 1.0
C33 K:M6M301 3.6 18.7 1.0
C31 K:M6M301 3.6 20.8 1.0
O27 K:M6M301 3.7 27.2 1.0
C26 K:M6M301 3.9 23.3 1.0
O K:ARG19 3.9 21.2 1.0
CG1 K:VAL31 3.9 22.2 1.0
CA K:SER20 3.9 20.0 1.0
CB K:VAL31 4.0 22.2 1.0
C32 K:M6M301 4.1 19.7 1.0
CE K:LYS33 4.3 22.6 1.0
CA K:ALA49 4.3 17.0 1.0
C K:ARG19 4.6 19.6 1.0
N K:SER20 4.6 20.5 1.0
F34 K:M6M301 4.7 21.2 1.0
C16 K:M6M301 4.7 14.3 1.0
NZ K:LYS33 4.7 18.8 1.0
N K:ALA49 4.9 18.8 1.0
C07 K:M6M301 4.9 21.7 1.0

Fluorine binding site 9 out of 28 in 6ocw

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Fluorine binding site 9 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
L:F301

b:18.4
occ:1.00
F34 L:M6M301 0.0 18.4 1.0
C33 L:M6M301 1.4 13.1 1.0
C35 L:M6M301 2.4 12.2 1.0
C32 L:M6M301 2.4 15.5 1.0
CG2 L:VAL53 3.2 11.4 1.0
O L:ARG32 3.5 14.4 1.0
C36 L:M6M301 3.6 18.1 1.0
C31 L:M6M301 3.7 17.6 1.0
CB L:ALA52 3.7 14.3 1.0
O L:ALA49 3.9 15.6 1.0
N L:VAL53 3.9 16.8 1.0
CA L:LYS33 4.0 12.6 1.0
CG L:LYS33 4.1 16.3 1.0
C30 L:M6M301 4.1 21.2 1.0
CB L:LYS33 4.3 13.6 1.0
C L:ARG32 4.3 17.8 1.0
CA L:VAL53 4.4 16.3 1.0
CB L:VAL53 4.4 16.9 1.0
C L:ALA52 4.4 20.2 1.0
O L:ILE45 4.5 18.4 1.0
CA L:ALA49 4.6 17.9 1.0
N L:LYS33 4.6 14.4 1.0
C L:ALA49 4.7 17.6 1.0
CA L:ALA52 4.7 18.5 1.0
CG1 L:VAL31 4.7 22.1 1.0
F37 L:M6M301 4.8 25.6 1.0
CE2 L:TYR35 4.8 18.6 1.0
OH L:TYR35 4.9 28.3 1.0

Fluorine binding site 10 out of 28 in 6ocw

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Fluorine binding site 10 out of 28 in the Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Mycobacterium Tuberculosis Proteasome in Complex with Phenylimidazole-Based Inhibitor A85 within 5.0Å range:
probe atom residue distance (Å) B Occ
L:F301

b:25.6
occ:1.00
F37 L:M6M301 0.0 25.6 1.0
C36 L:M6M301 1.4 18.1 1.0
C30 L:M6M301 2.4 21.2 1.0
C35 L:M6M301 2.4 12.2 1.0
C29 L:M6M301 2.8 16.8 1.0
CB L:ALA49 3.0 13.1 1.0
N28 L:M6M301 3.3 19.5 1.0
CG1 L:VAL31 3.6 22.1 1.0
C31 L:M6M301 3.6 17.6 1.0
C33 L:M6M301 3.6 13.1 1.0
OG L:SER20 3.7 18.8 1.0
CB L:SER20 3.7 15.9 1.0
CG2 L:VAL31 3.8 20.4 1.0
CA L:ALA49 3.9 17.9 1.0
C26 L:M6M301 4.0 19.5 1.0
O27 L:M6M301 4.0 17.8 1.0
C32 L:M6M301 4.1 15.5 1.0
CA L:SER20 4.2 18.0 1.0
CB L:VAL31 4.2 16.4 1.0
O L:ARG19 4.2 15.5 1.0
C16 L:M6M301 4.3 16.4 1.0
CE L:LYS33 4.5 16.7 1.0
N L:ALA49 4.6 19.7 1.0
F34 L:M6M301 4.8 18.4 1.0
C L:ARG19 4.9 18.8 1.0
N L:SER20 4.9 17.4 1.0
C07 L:M6M301 4.9 19.8 1.0
O05 L:M6M301 5.0 20.4 1.0

Reference:

W.Zhan, H.C.Hsu, T.Morgan, T.Ouellette, K.Burns-Huang, R.Hara, A.G.Wright, T.Imaeda, R.Okamoto, K.Sato, M.Michino, M.Ramjee, K.Aso, P.T.Meinke, M.Foley, C.F.Nathan, H.Li, G.Lin. Selective Phenylimidazole-Based Inhibitors of Themycobacterium Tuberculosisproteasome. J.Med.Chem. V. 62 9246 2019.
ISSN: ISSN 0022-2623
PubMed: 31560200
DOI: 10.1021/ACS.JMEDCHEM.9B01187
Page generated: Thu Aug 1 23:33:33 2024

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