Fluorine in PDB 8ef8: Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471

Enzymatic activity of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471

All present enzymatic activity of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471:
3.4.21.92;

Protein crystallography data

The structure of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471, PDB code: 8ef8 was solved by R.E.Lee, E.C.Griffith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.73 / 2.17
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 93.916, 125.126, 143.7, 90, 95.13, 90
R / Rfree (%) 20.2 / 22.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 (pdb code 8ef8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471, PDB code: 8ef8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 8ef8

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Fluorine binding site 1 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:54.0
occ:1.00
 F33 A:USU302 0.0 54.0 1.0
C32 A:USU302 1.2 56.3 1.0
C31 A:USU302 2.2 54.4 1.0
C34 A:USU302 2.2 55.0 1.0
CD1 A:LEU24 3.1 37.8 1.0
C30 A:USU302 3.5 59.2 1.0
C35 A:USU302 3.5 56.0 1.0
CD1 B:PHE50 3.5 38.5 1.0
CB B:PHE50 3.7 37.1 1.0
CA B:PHE50 3.7 34.5 1.0
CG A:ARG23 3.8 40.8 1.0
CG A:LEU24 3.9 35.8 1.0
C29 A:USU302 4.0 55.2 1.0
CG B:PHE50 4.1 37.1 1.0
O A:ARG23 4.1 39.1 1.0
NH1 A:ARG23 4.2 46.0 1.0
CA A:LEU24 4.2 33.1 1.0
N A:LEU24 4.2 37.8 1.0
C A:ARG23 4.2 39.0 1.0
N B:PHE50 4.4 36.5 1.0
CZ A:ARG23 4.4 48.3 1.0
CE1 B:PHE50 4.6 38.3 1.0
CB A:ARG23 4.6 39.4 1.0
CB A:LEU24 4.6 34.4 1.0
NE A:ARG23 4.7 46.1 1.0
CD A:ARG23 4.8 42.0 1.0
NH2 A:ARG23 4.9 47.7 1.0
C B:PHE50 5.0 34.8 1.0

Fluorine binding site 2 out of 12 in 8ef8

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Fluorine binding site 2 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:65.3
occ:1.00
 F33 B:USU302 0.0 65.3 1.0
C32 B:USU302 1.3 63.4 1.0
C34 B:USU302 2.3 65.9 1.0
C31 B:USU302 2.3 70.6 1.0
CD1 B:LEU24 3.1 34.5 1.0
CD1 C:PHE50 3.3 46.3 1.0
C35 B:USU302 3.5 63.7 1.0
C30 B:USU302 3.6 68.1 1.0
CB C:PHE50 3.7 43.4 1.0
CG B:ARG23 3.8 44.5 1.0
CA C:PHE50 3.8 40.6 1.0
CG B:LEU24 4.0 33.6 1.0
CG C:PHE50 4.0 44.2 1.0
C29 B:USU302 4.0 66.1 1.0
NH1 B:ARG23 4.1 51.4 1.0
O B:ARG23 4.1 38.2 1.0
CA B:LEU24 4.2 32.5 1.0
C B:ARG23 4.2 38.0 1.0
N B:LEU24 4.2 31.6 1.0
CE1 C:PHE50 4.3 49.1 1.0
CZ B:ARG23 4.4 53.7 1.0
N C:PHE50 4.5 38.1 1.0
CB B:ARG23 4.5 41.9 1.0
NE B:ARG23 4.7 48.0 1.0
CB B:LEU24 4.7 34.2 1.0
CD B:ARG23 4.8 43.5 1.0
NH2 B:ARG23 4.9 56.4 1.0
C C:PHE50 5.0 43.0 1.0

Fluorine binding site 3 out of 12 in 8ef8

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Fluorine binding site 3 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:87.4
occ:1.00
 F33 C:USU302 0.0 87.4 1.0
C32 C:USU302 1.4 83.0 1.0
C31 C:USU302 2.4 80.5 1.0
C34 C:USU302 2.4 79.9 1.0
CD1 C:LEU24 3.2 38.2 1.0
CD1 D:PHE50 3.2 40.4 1.0
CG C:ARG23 3.6 46.7 1.0
C30 C:USU302 3.7 82.9 1.0
C35 C:USU302 3.7 78.7 1.0
CB D:PHE50 3.7 36.6 1.0
CA D:PHE50 3.8 38.8 1.0
O C:ARG23 3.9 37.9 1.0
NH1 C:ARG23 3.9 60.9 1.0
CG D:PHE50 4.0 37.4 1.0
CG C:LEU24 4.0 38.7 1.0
C C:ARG23 4.0 37.3 1.0
CA C:LEU24 4.0 35.8 1.0
N C:LEU24 4.1 36.9 1.0
C29 C:USU302 4.2 80.9 1.0
CE1 D:PHE50 4.2 41.5 1.0
CZ C:ARG23 4.3 58.9 1.0
CB C:ARG23 4.4 40.5 1.0
NE C:ARG23 4.6 52.0 1.0
N D:PHE50 4.6 38.8 1.0
CB C:LEU24 4.6 39.4 1.0
CD C:ARG23 4.6 50.3 1.0
CA C:ARG23 4.8 36.4 1.0
NH2 C:ARG23 4.8 61.3 1.0
C D:PHE50 4.9 41.3 1.0
O D:PHE50 4.9 39.8 1.0
CB D:ALA53 4.9 44.3 1.0

Fluorine binding site 4 out of 12 in 8ef8

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Fluorine binding site 4 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F302

b:61.3
occ:1.00
 F33 D:USU302 0.0 61.3 1.0
C32 D:USU302 1.4 74.1 1.0
C31 D:USU302 2.4 76.6 1.0
C34 D:USU302 2.5 72.0 1.0
CD1 D:LEU24 3.1 39.3 1.0
CD1 E:PHE50 3.4 38.6 1.0
CG D:ARG23 3.5 45.5 1.0
C30 D:USU302 3.7 75.5 1.0
C35 D:USU302 3.7 68.3 1.0
CB E:PHE50 3.9 41.2 1.0
NH1 D:ARG23 3.9 54.5 1.0
CA E:PHE50 3.9 40.5 1.0
O D:ARG23 3.9 44.9 1.0
C D:ARG23 4.0 46.0 1.0
CG D:LEU24 4.1 36.9 1.0
CA D:LEU24 4.1 40.0 1.0
N D:LEU24 4.1 41.6 1.0
CG E:PHE50 4.1 42.5 1.0
C29 D:USU302 4.2 72.5 1.0
CZ D:ARG23 4.2 53.4 1.0
CB D:ARG23 4.3 40.2 1.0
CE1 E:PHE50 4.3 37.2 1.0
NE D:ARG23 4.5 52.4 1.0
CD D:ARG23 4.6 48.5 1.0
N E:PHE50 4.6 42.8 1.0
CB D:LEU24 4.6 37.9 1.0
CA D:ARG23 4.8 41.2 1.0
NH2 D:ARG23 4.9 54.0 1.0

Fluorine binding site 5 out of 12 in 8ef8

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Fluorine binding site 5 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F302

b:67.5
occ:1.00
 F33 E:USU302 0.0 67.5 1.0
C32 E:USU302 1.4 68.4 1.0
C31 E:USU302 2.4 69.9 1.0
C34 E:USU302 2.5 65.3 1.0
CD1 E:LEU24 3.2 39.8 1.0
CD1 F:PHE50 3.3 38.4 1.0
CG E:ARG23 3.4 43.5 1.0
C30 E:USU302 3.7 63.3 1.0
C35 E:USU302 3.7 61.3 1.0
NH1 E:ARG23 3.8 41.2 1.0
O E:ARG23 3.9 43.6 1.0
CB F:PHE50 4.0 37.6 1.0
CZ E:ARG23 4.0 45.6 1.0
CA F:PHE50 4.0 37.3 1.0
C E:ARG23 4.0 40.4 1.0
CG F:PHE50 4.1 41.7 1.0
N E:LEU24 4.1 39.0 1.0
CG E:LEU24 4.2 37.6 1.0
C29 E:USU302 4.2 61.1 1.0
CB E:ARG23 4.2 42.7 1.0
CA E:LEU24 4.2 37.9 1.0
CE1 F:PHE50 4.2 41.3 1.0
NE E:ARG23 4.3 43.9 1.0
CD E:ARG23 4.4 45.5 1.0
NH2 E:ARG23 4.6 45.5 1.0
CA E:ARG23 4.8 38.2 1.0
N F:PHE50 4.8 37.2 1.0
CB E:LEU24 4.8 40.2 1.0

Fluorine binding site 6 out of 12 in 8ef8

Go back to Fluorine Binding Sites List in 8ef8
Fluorine binding site 6 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F302

b:71.9
occ:1.00
 F33 F:USU302 0.0 71.9 1.0
C32 F:USU302 1.2 67.1 1.0
C34 F:USU302 2.2 66.4 1.0
C31 F:USU302 2.2 70.3 1.0
NH1 F:ARG23 3.3 64.3 1.0
O F:ARG23 3.3 37.5 1.0
C35 F:USU302 3.5 63.1 1.0
C30 F:USU302 3.5 71.9 1.0
CD1 F:LEU24 3.5 34.8 1.0
CG F:ARG23 3.5 52.8 1.0
C F:ARG23 3.7 35.4 1.0
CD1 G:PHE50 3.7 37.6 1.0
CA F:LEU24 3.8 31.3 1.0
CZ F:ARG23 3.8 68.1 1.0
N F:LEU24 3.8 31.6 1.0
C29 F:USU302 3.9 63.0 1.0
CG F:LEU24 4.2 34.4 1.0
CB F:ARG23 4.3 45.2 1.0
NE F:ARG23 4.3 65.5 1.0
OD1 F:ASP27 4.4 48.6 1.0
CD F:ARG23 4.4 58.4 1.0
CE1 G:PHE50 4.4 37.4 1.0
NH2 F:ARG23 4.5 68.3 1.0
CA F:ARG23 4.6 37.1 1.0
CB F:LEU24 4.6 32.1 1.0
CG F:ASP27 4.6 49.5 1.0
CB F:ASP27 4.6 40.5 1.0
CB G:PHE50 4.7 35.8 1.0
CG G:PHE50 4.7 35.2 1.0
CA G:PHE50 4.7 33.9 1.0
C F:LEU24 4.9 32.0 1.0

Fluorine binding site 7 out of 12 in 8ef8

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Fluorine binding site 7 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F302

b:61.7
occ:1.00
 F33 I:USU302 0.0 61.7 1.0
C32 I:USU302 1.2 53.1 1.0
C34 I:USU302 2.2 51.7 1.0
C31 I:USU302 2.3 54.7 1.0
CD1 I:LEU24 3.3 37.2 1.0
C35 I:USU302 3.5 47.4 1.0
C30 I:USU302 3.5 55.0 1.0
CG I:ARG23 3.6 45.6 1.0
CD1 K:PHE50 3.6 37.0 1.0
NH1 I:ARG23 3.8 52.0 1.0
O I:ARG23 3.9 35.2 1.0
C29 I:USU302 4.0 52.6 1.0
C I:ARG23 4.1 34.6 1.0
CZ I:ARG23 4.1 53.6 1.0
CA I:LEU24 4.1 37.2 1.0
CG I:LEU24 4.1 33.4 1.0
N I:LEU24 4.2 35.0 1.0
CA K:PHE50 4.2 33.5 1.0
CB K:PHE50 4.2 35.7 1.0
NE I:ARG23 4.4 48.2 1.0
CG K:PHE50 4.4 33.9 1.0
CB I:ARG23 4.4 40.7 1.0
CE1 K:PHE50 4.5 33.8 1.0
CD I:ARG23 4.6 49.6 1.0
NH2 I:ARG23 4.6 55.8 1.0
CB I:LEU24 4.8 36.1 1.0
CA I:ARG23 4.9 36.5 1.0
N K:PHE50 4.9 34.1 1.0

Fluorine binding site 8 out of 12 in 8ef8

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Fluorine binding site 8 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F302

b:71.6
occ:1.00
 F33 K:USU302 0.0 71.6 1.0
C32 K:USU302 1.3 74.7 1.0
C31 K:USU302 2.3 76.7 1.0
C34 K:USU302 2.3 72.2 1.0
CD1 K:LEU24 3.1 34.2 1.0
CD1 L:PHE50 3.3 46.2 1.0
C30 K:USU302 3.5 76.9 1.0
C35 K:USU302 3.6 68.9 1.0
CG K:ARG23 3.7 45.4 1.0
CB L:PHE50 3.7 40.2 1.0
CA L:PHE50 3.7 35.9 1.0
CG L:PHE50 4.0 40.5 1.0
C29 K:USU302 4.1 74.1 1.0
CG K:LEU24 4.2 31.8 1.0
NH1 K:ARG23 4.2 57.0 1.0
CZ K:ARG23 4.3 61.9 1.0
CE1 L:PHE50 4.3 46.6 1.0
O K:ARG23 4.3 31.8 1.0
C K:ARG23 4.3 34.9 1.0
N K:LEU24 4.4 34.1 1.0
CA K:LEU24 4.4 31.3 1.0
N L:PHE50 4.5 39.1 1.0
CB K:ARG23 4.5 43.2 1.0
NE K:ARG23 4.5 56.8 1.0
NH2 K:ARG23 4.7 59.9 1.0
CD K:ARG23 4.7 52.3 1.0
CB K:LEU24 4.8 30.3 1.0
C L:PHE50 4.9 34.8 1.0
CB L:ALA53 4.9 39.7 1.0
O L:PHE50 5.0 31.9 1.0

Fluorine binding site 9 out of 12 in 8ef8

Go back to Fluorine Binding Sites List in 8ef8
Fluorine binding site 9 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
M:F302

b:46.8
occ:1.00
 F33 M:USU302 0.0 46.8 1.0
C32 M:USU302 1.4 42.3 1.0
C31 M:USU302 2.4 44.2 1.0
C34 M:USU302 2.4 42.9 1.0
CD1 M:LEU24 3.0 38.8 1.0
CD1 N:PHE50 3.4 23.7 1.0
CG M:ARG23 3.6 39.0 1.0
C30 M:USU302 3.6 46.0 1.0
C35 M:USU302 3.7 43.7 1.0
CG M:LEU24 3.9 35.6 1.0
CB N:PHE50 3.9 28.4 1.0
O M:ARG23 3.9 35.6 1.0
N M:LEU24 4.0 27.7 1.0
CA M:LEU24 4.0 28.6 1.0
C M:ARG23 4.0 32.5 1.0
NH1 M:ARG23 4.0 46.5 1.0
CA N:PHE50 4.1 29.2 1.0
CG N:PHE50 4.1 28.0 1.0
C29 M:USU302 4.1 48.3 1.0
CZ M:ARG23 4.3 47.6 1.0
CB M:ARG23 4.3 36.9 1.0
CE1 N:PHE50 4.4 28.4 1.0
CB M:LEU24 4.5 32.1 1.0
NE M:ARG23 4.6 47.0 1.0
CD M:ARG23 4.7 42.0 1.0
N N:PHE50 4.8 28.0 1.0
CA M:ARG23 4.8 32.9 1.0
NH2 M:ARG23 4.9 53.3 1.0

Fluorine binding site 10 out of 12 in 8ef8

Go back to Fluorine Binding Sites List in 8ef8
Fluorine binding site 10 out of 12 in the Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Staphylococcus Aureus Clpp Y63W in Complex with Compound 3471 within 5.0Å range:
probe atom residue distance (Å) B Occ
N:F302

b:75.4
occ:1.00
 F33 N:USU302 0.0 75.4 1.0
C32 N:USU302 1.3 81.1 1.0
C31 N:USU302 2.3 83.0 1.0
C34 N:USU302 2.4 78.3 1.0
CD1 N:LEU24 3.1 38.6 1.0
CD1 S:PHE50 3.3 36.2 1.0
CG N:ARG23 3.5 57.1 1.0
C30 N:USU302 3.6 81.8 1.0
C35 N:USU302 3.6 73.4 1.0
CB S:PHE50 3.8 37.0 1.0
O N:ARG23 3.8 31.3 1.0
CA S:PHE50 3.9 36.9 1.0
NH1 N:ARG23 3.9 68.7 1.0
C N:ARG23 3.9 35.4 1.0
N N:LEU24 4.0 34.0 1.0
CA N:LEU24 4.0 31.2 1.0
CG S:PHE50 4.0 37.6 1.0
CG N:LEU24 4.0 37.5 1.0
C29 N:USU302 4.1 76.1 1.0
CZ N:ARG23 4.1 69.4 1.0
CB N:ARG23 4.2 48.1 1.0
CE1 S:PHE50 4.2 36.7 1.0
NE N:ARG23 4.4 68.9 1.0
CD N:ARG23 4.5 62.6 1.0
CB N:LEU24 4.6 33.9 1.0
NH2 N:ARG23 4.6 73.9 1.0
N S:PHE50 4.6 35.4 1.0
CA N:ARG23 4.7 39.4 1.0
C S:PHE50 5.0 37.9 1.0
CB S:ALA53 5.0 46.9 1.0

Reference:

A.C.Singh, Y.Zhao, E.C.Griffith, R.Tangallapally, M.W.Jarret, R.E.Lee. Development of A High Throughput and Site Specific, Fluorescent Polarization Assay to Screen For Activators of Caseinolytic Protease P Leads to the Discovery of Synthetically Tractable New Activator Class To Be Published.
Page generated: Fri Aug 2 18:05:19 2024

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