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Fluorine in PDB 2fra: Human Cathepsin S with Cra-27934, A Nitrile Inhibitor

Enzymatic activity of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor

All present enzymatic activity of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor:
3.4.22.27;

Protein crystallography data

The structure of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor, PDB code: 2fra was solved by J.R.Somoza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.75 / 1.90
Space group P 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 85.571, 85.571, 149.880, 90.00, 90.00, 90.00
R / Rfree (%) 21.8 / 24.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor (pdb code 2fra). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor, PDB code: 2fra:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2fra

Go back to Fluorine Binding Sites List in 2fra
Fluorine binding site 1 out of 6 in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:23.5
occ:1.00
 F5 A:CRV999 0.0 23.5 1.0
C1 A:CRV999 1.4 21.9 1.0
F6 A:CRV999 2.2 22.1 1.0
F7 A:CRV999 2.2 22.6 1.0
C2 A:CRV999 2.4 20.1 1.0
N3 A:CRV999 3.0 17.4 1.0
C4 A:CRV999 3.1 18.9 1.0
C24 A:CRV999 3.2 17.9 1.0
C31 A:CRV999 3.4 19.8 1.0
C12 A:CRV999 3.8 19.0 1.0
O32 A:CRV999 4.0 18.3 1.0
C8 A:CRV999 4.0 17.5 1.0
C26 A:CRV999 4.0 19.3 1.0
C20 A:CRV999 4.3 17.9 1.0
C30 A:CRV999 4.4 19.7 1.0
S11 A:CRV999 4.4 17.5 1.0
C23 A:CRV999 4.5 17.9 1.0
CE2 A:PHE67 4.5 21.1 1.0
C10 A:CRV999 4.8 17.3 1.0

Fluorine binding site 2 out of 6 in 2fra

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Fluorine binding site 2 out of 6 in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:22.1
occ:1.00
 F6 A:CRV999 0.0 22.1 1.0
C1 A:CRV999 1.4 21.9 1.0
F7 A:CRV999 2.2 22.6 1.0
F5 A:CRV999 2.2 23.5 1.0
C2 A:CRV999 2.4 20.1 1.0
N3 A:CRV999 3.0 17.4 1.0
C8 A:CRV999 3.3 17.5 1.0
O A:HOH9350 3.3 29.5 1.0
O32 A:CRV999 3.5 18.3 1.0
CA A:ASN158 3.7 17.7 1.0
C4 A:CRV999 3.7 18.9 1.0
O A:HOH9364 3.8 23.6 1.0
O A:ASN158 3.9 17.8 1.0
C A:ASN158 4.2 17.1 1.0
C9 A:CRV999 4.2 17.4 1.0
O A:VAL157 4.2 17.9 1.0
CB A:ASN158 4.3 19.3 1.0
C10 A:CRV999 4.3 17.3 1.0
S11 A:CRV999 4.4 17.5 1.0
N13 A:CRV999 4.6 17.6 1.0
C24 A:CRV999 4.6 17.9 1.0
C31 A:CRV999 4.6 19.8 1.0
C12 A:CRV999 4.6 19.0 1.0
C20 A:CRV999 4.6 17.9 1.0
N A:ASN158 4.7 16.9 1.0
C A:VAL157 4.9 18.9 1.0

Fluorine binding site 3 out of 6 in 2fra

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Fluorine binding site 3 out of 6 in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:22.6
occ:1.00
 F7 A:CRV999 0.0 22.6 1.0
C1 A:CRV999 1.4 21.9 1.0
F6 A:CRV999 2.2 22.1 1.0
F5 A:CRV999 2.2 23.5 1.0
C2 A:CRV999 2.4 20.1 1.0
C4 A:CRV999 2.9 18.9 1.0
C20 A:CRV999 3.5 17.9 1.0
O A:HOH9364 3.6 23.6 1.0
C24 A:CRV999 3.8 17.9 1.0
N3 A:CRV999 3.8 17.4 1.0
O A:HOH9350 4.3 29.5 1.0
C21 A:CRV999 4.6 20.6 1.0
C8 A:CRV999 4.7 17.5 1.0
C23 A:CRV999 4.8 17.9 1.0

Fluorine binding site 4 out of 6 in 2fra

Go back to Fluorine Binding Sites List in 2fra
Fluorine binding site 4 out of 6 in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F998

b:22.3
occ:1.00
 F5 B:CRV998 0.0 22.3 1.0
C1 B:CRV998 1.4 22.4 1.0
F6 B:CRV998 2.2 23.3 1.0
F7 B:CRV998 2.2 23.8 1.0
C2 B:CRV998 2.4 20.9 1.0
N3 B:CRV998 3.0 19.0 1.0
O32 B:CRV998 3.2 19.9 1.0
C8 B:CRV998 3.3 19.9 1.0
CA B:ASN158 3.6 21.3 1.0
C4 B:CRV998 3.8 18.7 1.0
O B:VAL157 3.9 20.3 1.0
O B:ASN158 4.0 19.2 1.0
C B:ASN158 4.1 19.7 1.0
S11 B:CRV998 4.2 20.9 1.0
CB B:ASN158 4.2 21.5 1.0
C10 B:CRV998 4.3 18.6 1.0
C9 B:CRV998 4.3 19.5 1.0
C31 B:CRV998 4.5 22.9 1.0
C12 B:CRV998 4.5 19.8 1.0
N B:ASN158 4.6 20.5 1.0
C24 B:CRV998 4.6 18.1 1.0
C B:VAL157 4.6 22.5 1.0
C20 B:CRV998 4.7 20.3 1.0
N13 B:CRV998 4.8 19.3 1.0

Fluorine binding site 5 out of 6 in 2fra

Go back to Fluorine Binding Sites List in 2fra
Fluorine binding site 5 out of 6 in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F998

b:23.3
occ:1.00
 F6 B:CRV998 0.0 23.3 1.0
C1 B:CRV998 1.4 22.4 1.0
F7 B:CRV998 2.2 23.8 1.0
F5 B:CRV998 2.2 22.3 1.0
C2 B:CRV998 2.4 20.9 1.0
C4 B:CRV998 3.0 18.7 1.0
C20 B:CRV998 3.4 20.3 1.0
N3 B:CRV998 3.8 19.0 1.0
C24 B:CRV998 3.9 18.1 1.0
C21 B:CRV998 4.6 21.7 1.0
C8 B:CRV998 4.6 19.9 1.0
C23 B:CRV998 4.9 18.4 1.0

Fluorine binding site 6 out of 6 in 2fra

Go back to Fluorine Binding Sites List in 2fra
Fluorine binding site 6 out of 6 in the Human Cathepsin S with Cra-27934, A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Cathepsin S with Cra-27934, A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F998

b:23.8
occ:1.00
 F7 B:CRV998 0.0 23.8 1.0
C1 B:CRV998 1.4 22.4 1.0
F6 B:CRV998 2.2 23.3 1.0
F5 B:CRV998 2.2 22.3 1.0
C2 B:CRV998 2.5 20.9 1.0
C4 B:CRV998 3.0 18.7 1.0
N3 B:CRV998 3.1 19.0 1.0
C24 B:CRV998 3.2 18.1 1.0
C31 B:CRV998 3.6 22.9 1.0
C12 B:CRV998 4.1 19.8 1.0
O32 B:CRV998 4.1 19.9 1.0
C20 B:CRV998 4.2 20.3 1.0
C8 B:CRV998 4.2 19.9 1.0
C26 B:CRV998 4.3 21.9 1.0
C23 B:CRV998 4.4 18.4 1.0
CE2 B:PHE67 4.4 18.6 1.0
C30 B:CRV998 4.6 23.4 1.0
S11 B:CRV998 4.7 20.9 1.0
CZ B:PHE67 4.8 17.7 1.0
C10 B:CRV998 5.0 18.6 1.0

Reference:

J.R.Somoza, J.R.Somoza. N/A N/A.
Page generated: Wed Jul 31 14:23:43 2024

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