Atomistry » Fluorine » PDB 2fq9-2gtm » 2fra
Atomistry »
  Fluorine »
    PDB 2fq9-2gtm »
      2fra »

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

Go back to Fluorine Binding Sites List in 2fra
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

Go back to Fluorine Binding Sites List in 2fra
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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy