Fluorine in PDB 6cl2: Caspase-7 in Complex with Ac-ATS009-Ke

Enzymatic activity of Caspase-7 in Complex with Ac-ATS009-Ke

All present enzymatic activity of Caspase-7 in Complex with Ac-ATS009-Ke:
3.4.22.60;

Protein crystallography data

The structure of Caspase-7 in Complex with Ac-ATS009-Ke, PDB code: 6cl2 was solved by A.T.Solania, G.E.Gonzalez-Paez, D.W.Wolan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.23 / 2.35
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.309, 88.309, 186.459, 90.00, 90.00, 120.00
R / Rfree (%) 19.5 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Caspase-7 in Complex with Ac-ATS009-Ke (pdb code 6cl2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Caspase-7 in Complex with Ac-ATS009-Ke, PDB code: 6cl2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 6cl2

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Fluorine binding site 1 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F404

b:81.7
occ:1.00
 FD1 E:PF5404 0.0 81.7 1.0
CD1 E:PF5404 1.4 80.1 1.0
CG E:PF5404 2.4 76.7 1.0
CE1 E:PF5404 2.4 86.8 1.0
FE1 E:PF5404 2.8 95.7 1.0
CB E:PF5404 2.8 71.1 1.0
CA E:PF5404 3.0 63.9 1.0
CD2 E:PF5404 3.7 76.3 1.0
CZ E:PF5404 3.7 85.4 1.0
N E:PHE405 3.9 61.8 1.0
N E:PF5404 3.9 61.8 1.0
CE2 E:PF5404 4.1 82.1 1.0
C E:PF5404 4.1 60.2 1.0
O E:ASP403 4.3 68.6 1.0
C E:ASP403 4.5 66.3 1.0
O A:HOH202 4.6 49.7 1.0
FD2 E:PF5404 4.8 71.7 1.0
FZ E:PF5404 4.8 92.0 1.0

Fluorine binding site 2 out of 10 in 6cl2

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Fluorine binding site 2 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F404

b:71.7
occ:1.00
 FD2 E:PF5404 0.0 71.7 1.0
CD2 E:PF5404 1.4 76.3 1.0
CG E:PF5404 2.4 76.7 1.0
CE2 E:PF5404 2.4 82.1 1.0
FE2 E:PF5404 2.8 79.6 1.0
CB E:PF5404 2.9 71.1 1.0
O E:1MH402 3.2 74.4 1.0
CG B:PRO235 3.2 69.0 1.0
CD B:PRO235 3.5 67.4 1.0
N E:PF5404 3.5 61.8 1.0
CB B:PRO235 3.6 62.5 1.0
O B:ARG233 3.6 55.3 1.0
CD1 E:PF5404 3.7 80.1 1.0
CZ E:PF5404 3.7 85.4 1.0
N B:PRO235 3.7 63.1 1.0
CA E:PF5404 3.8 63.9 1.0
NH1 B:ARG233 3.8 52.1 1.0
C E:ASP403 4.0 66.3 1.0
O A:HOH202 4.1 49.7 1.0
CA B:PRO235 4.1 62.4 1.0
CE1 E:PF5404 4.1 86.8 1.0
CA E:ASP403 4.2 68.3 1.0
C E:1MH402 4.3 77.8 1.0
C B:SER234 4.6 60.1 1.0
C B:ARG233 4.6 55.7 1.0
CZ B:ARG233 4.7 53.0 1.0
FD1 E:PF5404 4.8 81.7 1.0
FZ E:PF5404 4.8 92.0 1.0
N E:ASP403 4.8 74.9 1.0
O E:ASP403 4.8 68.6 1.0
C E:PF5404 4.9 60.2 1.0
CA B:SER234 4.9 53.2 1.0
O A:ASN88 4.9 54.2 1.0

Fluorine binding site 3 out of 10 in 6cl2

Go back to Fluorine Binding Sites List in 6cl2
Fluorine binding site 3 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F404

b:95.7
occ:1.00
 FE1 E:PF5404 0.0 95.7 1.0
CE1 E:PF5404 1.4 86.8 1.0
CZ E:PF5404 2.4 85.4 1.0
CD1 E:PF5404 2.4 80.1 1.0
FZ E:PF5404 2.7 92.0 1.0
FD1 E:PF5404 2.8 81.7 1.0
CE2 E:PF5404 3.6 82.1 1.0
CG E:PF5404 3.7 76.7 1.0
CD2 E:PF5404 4.1 76.3 1.0
FE2 E:PF5404 4.8 79.6 1.0
CB E:PF5404 4.9 71.1 1.0

Fluorine binding site 4 out of 10 in 6cl2

Go back to Fluorine Binding Sites List in 6cl2
Fluorine binding site 4 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F404

b:79.6
occ:1.00
 FE2 E:PF5404 0.0 79.6 1.0
CE2 E:PF5404 1.4 82.1 1.0
CZ E:PF5404 2.4 85.4 1.0
CD2 E:PF5404 2.4 76.3 1.0
FZ E:PF5404 2.7 92.0 1.0
FD2 E:PF5404 2.8 71.7 1.0
O E:1MH402 2.8 74.4 1.0
CG B:PRO235 3.0 69.0 1.0
CB B:PRO235 3.6 62.5 1.0
CE1 E:PF5404 3.6 86.8 1.0
CG E:PF5404 3.7 76.7 1.0
C E:1MH402 4.0 77.8 1.0
CD B:PRO235 4.1 67.4 1.0
CD1 E:PF5404 4.1 80.1 1.0
CB E:1MH402 4.2 83.0 1.0
CA E:1MH402 4.6 81.1 1.0
FE1 E:PF5404 4.8 95.7 1.0
N B:PRO235 4.9 63.1 1.0
CA B:PRO235 4.9 62.4 1.0
CB E:PF5404 4.9 71.1 1.0
N E:1MH402 5.0 88.3 1.0

Fluorine binding site 5 out of 10 in 6cl2

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Fluorine binding site 5 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F404

b:92.0
occ:1.00
 FZ E:PF5404 0.0 92.0 1.0
CZ E:PF5404 1.4 85.4 1.0
CE2 E:PF5404 2.4 82.1 1.0
CE1 E:PF5404 2.4 86.8 1.0
FE2 E:PF5404 2.7 79.6 1.0
FE1 E:PF5404 2.7 95.7 1.0
CD2 E:PF5404 3.6 76.3 1.0
CD1 E:PF5404 3.7 80.1 1.0
CG E:PF5404 4.1 76.7 1.0
O E:1MH402 4.2 74.4 1.0
CB E:1MH402 4.4 83.0 1.0
FD2 E:PF5404 4.8 71.7 1.0
FD1 E:PF5404 4.8 81.7 1.0

Fluorine binding site 6 out of 10 in 6cl2

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Fluorine binding site 6 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F404

b:68.1
occ:1.00
 FD1 F:PF5404 0.0 68.1 1.0
CD1 F:PF5404 1.4 69.2 1.0
CG F:PF5404 2.4 62.6 1.0
CE1 F:PF5404 2.4 73.1 1.0
FE1 F:PF5404 2.8 86.4 1.0
CB F:PF5404 2.8 57.1 1.0
CA F:PF5404 3.1 50.8 1.0
CZ F:PF5404 3.7 74.7 1.0
CD2 F:PF5404 3.7 61.0 1.0
N F:PHE405 3.8 54.7 1.0
O F:ASP403 3.8 56.4 1.0
N F:PF5404 4.1 53.2 1.0
C F:PF5404 4.1 48.5 1.0
CE2 F:PF5404 4.1 68.3 1.0
C F:ASP403 4.5 59.4 1.0
FZ F:PF5404 4.8 81.7 1.0
FD2 F:PF5404 4.8 54.7 1.0

Fluorine binding site 7 out of 10 in 6cl2

Go back to Fluorine Binding Sites List in 6cl2
Fluorine binding site 7 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F404

b:54.7
occ:1.00
 FD2 F:PF5404 0.0 54.7 1.0
CD2 F:PF5404 1.4 61.0 1.0
CE2 F:PF5404 2.4 68.3 1.0
CG F:PF5404 2.4 62.6 1.0
FE2 F:PF5404 2.7 74.7 1.0
CB F:PF5404 2.9 57.1 1.0
CG D:PRO235 3.0 57.5 1.0
O D:HOH412 3.2 48.6 1.0
N F:PF5404 3.4 53.2 1.0
CD D:PRO235 3.5 57.9 1.0
NH1 D:ARG233 3.5 43.9 1.0
O F:1MH402 3.6 65.7 1.0
CZ F:PF5404 3.6 74.7 1.0
CD1 F:PF5404 3.7 69.2 1.0
CA F:PF5404 3.7 50.8 1.0
C F:ASP403 3.9 59.4 1.0
O D:ARG233 3.9 49.6 1.0
CB D:PRO235 4.0 48.2 1.0
N D:PRO235 4.1 55.2 1.0
CE1 F:PF5404 4.1 73.1 1.0
CZ D:ARG233 4.5 46.8 1.0
O F:ASP403 4.5 56.4 1.0
CA D:PRO235 4.5 48.1 1.0
CA F:ASP403 4.5 61.6 1.0
O C:ASN88 4.7 44.7 1.0
C F:1MH402 4.8 74.4 1.0
FZ F:PF5404 4.8 81.7 1.0
FD1 F:PF5404 4.8 68.1 1.0
NH2 D:ARG233 4.8 41.4 1.0
C F:PF5404 4.8 48.5 1.0
C D:ARG233 4.9 47.6 1.0
C D:SER234 4.9 54.4 1.0

Fluorine binding site 8 out of 10 in 6cl2

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Fluorine binding site 8 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F404

b:86.4
occ:1.00
 FE1 F:PF5404 0.0 86.4 1.0
CE1 F:PF5404 1.4 73.1 1.0
CZ F:PF5404 2.4 74.7 1.0
CD1 F:PF5404 2.4 69.2 1.0
FZ F:PF5404 2.7 81.7 1.0
FD1 F:PF5404 2.8 68.1 1.0
CG F:PF5404 3.7 62.6 1.0
CE2 F:PF5404 3.7 68.3 1.0
CD2 F:PF5404 4.1 61.0 1.0
O F:ASP403 4.7 56.4 1.0
FE2 F:PF5404 4.8 74.7 1.0
CB F:PF5404 4.9 57.1 1.0

Fluorine binding site 9 out of 10 in 6cl2

Go back to Fluorine Binding Sites List in 6cl2
Fluorine binding site 9 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F404

b:74.7
occ:1.00
 FE2 F:PF5404 0.0 74.7 1.0
CE2 F:PF5404 1.4 68.3 1.0
CD2 F:PF5404 2.4 61.0 1.0
CZ F:PF5404 2.4 74.7 1.0
FD2 F:PF5404 2.7 54.7 1.0
FZ F:PF5404 2.8 81.7 1.0
CG D:PRO235 3.0 57.5 1.0
O F:1MH402 3.1 65.7 1.0
CG F:PF5404 3.6 62.6 1.0
CE1 F:PF5404 3.7 73.1 1.0
CB D:PRO235 4.1 48.2 1.0
CD D:PRO235 4.1 57.9 1.0
CD1 F:PF5404 4.1 69.2 1.0
C F:1MH402 4.3 74.4 1.0
O D:HOH412 4.3 48.6 1.0
FE1 F:PF5404 4.8 86.4 1.0
CB F:1MH402 4.9 77.1 1.0
CB F:PF5404 4.9 57.1 1.0

Fluorine binding site 10 out of 10 in 6cl2

Go back to Fluorine Binding Sites List in 6cl2
Fluorine binding site 10 out of 10 in the Caspase-7 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Caspase-7 in Complex with Ac-ATS009-Ke within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F404

b:81.7
occ:1.00
 FZ F:PF5404 0.0 81.7 1.0
CZ F:PF5404 1.4 74.7 1.0
CE1 F:PF5404 2.4 73.1 1.0
CE2 F:PF5404 2.4 68.3 1.0
FE1 F:PF5404 2.7 86.4 1.0
FE2 F:PF5404 2.8 74.7 1.0
CD1 F:PF5404 3.6 69.2 1.0
CD2 F:PF5404 3.7 61.0 1.0
CG F:PF5404 4.1 62.6 1.0
O F:1MH402 4.2 65.7 1.0
CB F:1MH402 4.4 77.1 1.0
FD2 F:PF5404 4.8 54.7 1.0
FD1 F:PF5404 4.8 68.1 1.0
C F:1MH402 5.0 74.4 1.0

Reference:

A.T.Solania, G.E.Gonzalez, D.W.Wolan. Selective Cell-Permeable Inhibitor Establishes Need of Caspase-3 For Rapid Apoptosis To Be Published.
Page generated: Sun Dec 13 12:46:40 2020

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