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Fluorine in PDB 2ft2: Human Cathepsin S with Inhibitor Cra-29728

Enzymatic activity of Human Cathepsin S with Inhibitor Cra-29728

All present enzymatic activity of Human Cathepsin S with Inhibitor Cra-29728:
3.4.22.27;

Protein crystallography data

The structure of Human Cathepsin S with Inhibitor Cra-29728, PDB code: 2ft2 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) 43.44 / 1.70
Space group P 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 85.759, 85.759, 151.150, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 21.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Cathepsin S with Inhibitor Cra-29728 (pdb code 2ft2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Cathepsin S with Inhibitor Cra-29728, PDB code: 2ft2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 2ft2

Go back to Fluorine Binding Sites List in 2ft2
Fluorine binding site 1 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


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 Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:13.2
occ:1.00
 F7 A:C28999 0.0 13.2 1.0
C2 A:C28999 1.3 13.0 1.0
C1 A:C28999 2.4 12.9 1.0
C3 A:C28999 2.4 11.7 1.0
O A:GLY59 2.9 11.4 1.0
O A:HOH1014 3.4 13.4 1.0
CG A:LYS61 3.4 12.4 1.0
O A:HOH1105 3.4 23.7 1.0
CD A:LYS61 3.6 13.9 1.0
CE A:LYS61 3.6 17.7 1.0
C6 A:C28999 3.7 11.8 1.0
C4 A:C28999 3.7 10.7 1.0
C A:GLY59 4.0 10.7 1.0
N A:LYS61 4.1 9.2 1.0
O A:HOH1112 4.2 33.5 1.0
CB A:LYS61 4.2 10.2 1.0
C5 A:C28999 4.2 11.1 1.0
CA A:ASN60 4.2 9.4 1.0
O A:GLY65 4.2 9.2 1.0
C A:ASN60 4.3 9.6 1.0
NZ A:LYS61 4.5 19.0 1.0
C A:GLY65 4.5 9.6 1.0
OD1 B:ASN156 4.6 17.2 1.0
N A:ASN60 4.6 9.4 1.0
CA A:GLY66 4.7 8.5 1.0
CE1 A:PHE67 4.7 10.9 1.0
N A:GLY66 4.8 9.4 1.0
CA A:LYS61 4.8 9.7 1.0

Fluorine binding site 2 out of 8 in 2ft2

Go back to Fluorine Binding Sites List in 2ft2
Fluorine binding site 2 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


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 Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:14.4
occ:1.00
 F22 A:C28999 0.0 14.4 1.0
C10 A:C28999 1.4 13.6 1.0
F24 A:C28999 2.2 15.0 1.0
F23 A:C28999 2.2 14.7 1.0
C8 A:C28999 2.4 11.1 1.0
C5 A:C28999 3.0 11.1 1.0
O A:HOH1108 3.2 22.9 1.0
C4 A:C28999 3.4 10.7 1.0
O A:HOH1109 3.5 25.7 1.0
O A:HOH1100 3.6 17.9 1.0
N9 A:C28999 3.7 10.3 1.0
O A:HOH1060 3.8 18.6 1.0
C6 A:C28999 3.9 11.8 1.0
C3 A:C28999 4.5 11.7 1.0
C11 A:C28999 4.6 10.2 1.0
O A:HOH1077 4.7 24.8 1.0
C1 A:C28999 4.9 12.9 1.0

Fluorine binding site 3 out of 8 in 2ft2

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Fluorine binding site 3 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


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 Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:14.7
occ:1.00
 F23 A:C28999 0.0 14.7 1.0
C10 A:C28999 1.4 13.6 1.0
F22 A:C28999 2.2 14.4 1.0
F24 A:C28999 2.2 15.0 1.0
C8 A:C28999 2.4 11.1 1.0
C5 A:C28999 3.0 11.1 1.0
N9 A:C28999 3.0 10.3 1.0
C6 A:C28999 3.2 11.8 1.0
C26 A:C28999 3.3 9.5 1.0
O A:HOH1077 3.5 24.8 1.0
C27 A:C28999 4.0 11.4 1.0
O A:HOH1099 4.0 24.9 1.0
C11 A:C28999 4.1 10.2 1.0
C4 A:C28999 4.1 10.7 1.0
C1 A:C28999 4.4 12.9 1.0
O A:HOH1036 4.6 15.3 1.0
N15 A:C28999 4.6 11.3 1.0
O28 A:C28999 4.7 11.6 1.0
O A:HOH1108 4.8 22.9 1.0
CE2 A:PHE67 4.8 12.3 1.0
O A:HOH1104 4.9 30.4 1.0

Fluorine binding site 4 out of 8 in 2ft2

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Fluorine binding site 4 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


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 Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:15.0
occ:1.00
 F24 A:C28999 0.0 15.0 1.0
C10 A:C28999 1.4 13.6 1.0
F22 A:C28999 2.2 14.4 1.0
F23 A:C28999 2.2 14.7 1.0
C8 A:C28999 2.4 11.1 1.0
N9 A:C28999 2.9 10.3 1.0
C11 A:C28999 3.2 10.2 1.0
O A:HOH1108 3.4 22.9 1.0
O A:HOH1060 3.4 18.6 1.0
C26 A:C28999 3.5 9.5 1.0
CA A:ASN158 3.7 11.4 1.0
C5 A:C28999 3.8 11.1 1.0
O21 A:C28999 3.8 9.1 1.0
O A:VAL157 3.9 11.4 1.0
O A:ASN158 4.0 9.9 1.0
C12 A:C28999 4.1 11.5 1.0
C A:ASN158 4.2 10.6 1.0
C13 A:C28999 4.4 10.2 1.0
O A:HOH1100 4.4 17.9 1.0
CB A:ASN158 4.4 13.4 1.0
N16 A:C28999 4.4 10.4 1.0
S14 A:C28999 4.5 10.2 1.0
N15 A:C28999 4.5 11.3 1.0
C6 A:C28999 4.6 11.8 1.0
O A:HOH1077 4.6 24.8 1.0
C4 A:C28999 4.6 10.7 1.0
O A:HOH1036 4.7 15.3 1.0
C A:VAL157 4.7 10.8 1.0
C27 A:C28999 4.7 11.4 1.0
N A:ASN158 4.7 10.6 1.0
O A:HOH1110 4.9 26.2 1.0
O17 A:C28999 5.0 9.5 1.0

Fluorine binding site 5 out of 8 in 2ft2

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Fluorine binding site 5 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


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 Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F998

b:19.4
occ:1.00
 F7 B:C28998 0.0 19.4 1.0
C2 B:C28998 1.3 16.7 1.0
C3 B:C28998 2.4 16.2 1.0
C1 B:C28998 2.4 15.6 1.0
O B:GLY59 2.7 11.9 1.0
CD B:LYS61 3.4 17.5 1.0
CG B:LYS61 3.4 15.1 1.0
O B:HOH1002 3.5 11.5 1.0
CE B:LYS61 3.7 20.2 1.0
C4 B:C28998 3.7 15.4 1.0
C6 B:C28998 3.7 14.5 1.0
C B:GLY59 3.8 11.2 1.0
N B:LYS61 3.8 12.4 1.0
CA B:ASN60 3.9 11.8 1.0
C B:ASN60 4.0 12.0 1.0
CB B:LYS61 4.0 14.2 1.0
O B:GLY65 4.1 10.6 1.0
C5 B:C28998 4.2 14.0 1.0
N B:ASN60 4.3 11.1 1.0
NZ B:LYS61 4.4 23.1 1.0
C B:GLY65 4.4 10.1 1.0
CA B:GLY66 4.5 9.2 1.0
ND2 A:ASN156 4.6 13.0 1.0
CA B:LYS61 4.6 12.7 1.0
N B:GLY66 4.7 10.1 1.0
CE1 B:PHE67 4.7 10.8 1.0
O B:ASN60 4.7 13.3 1.0
O B:HOH1047 5.0 14.9 1.0

Fluorine binding site 6 out of 8 in 2ft2

Go back to Fluorine Binding Sites List in 2ft2
Fluorine binding site 6 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


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 Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F998

b:16.6
occ:1.00
 F22 B:C28998 0.0 16.6 1.0
C10 B:C28998 1.4 16.3 1.0
F24 B:C28998 2.2 16.6 1.0
F23 B:C28998 2.2 15.6 1.0
C8 B:C28998 2.4 13.8 1.0
C5 B:C28998 3.0 14.0 1.0
C4 B:C28998 3.4 15.4 1.0
N9 B:C28998 3.7 12.3 1.0
O B:HOH1106 3.8 25.1 1.0
C6 B:C28998 4.0 14.5 1.0
C3 B:C28998 4.5 16.2 1.0
C11 B:C28998 4.6 11.4 1.0
O A:HOH1104 4.8 30.4 1.0
C1 B:C28998 5.0 15.6 1.0

Fluorine binding site 7 out of 8 in 2ft2

Go back to Fluorine Binding Sites List in 2ft2
Fluorine binding site 7 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Cathepsin S with Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F998

b:15.6
occ:1.00
 F23 B:C28998 0.0 15.6 1.0
C10 B:C28998 1.4 16.3 1.0
F22 B:C28998 2.2 16.6 1.0
F24 B:C28998 2.2 16.6 1.0
C8 B:C28998 2.4 13.8 1.0
N9 B:C28998 3.0 12.3 1.0
C5 B:C28998 3.0 14.0 1.0
C6 B:C28998 3.2 14.5 1.0
C26 B:C28998 3.3 10.6 1.0
O A:HOH1104 3.6 30.4 1.0
O A:HOH1099 3.8 24.9 1.0
C27 B:C28998 3.9 12.3 1.0
C11 B:C28998 4.1 11.4 1.0
C4 B:C28998 4.1 15.4 1.0
C1 B:C28998 4.4 15.6 1.0
N15 B:C28998 4.6 10.6 1.0
CE2 B:PHE67 4.6 12.4 1.0
O B:HOH1014 4.6 14.2 1.0
O28 B:C28998 4.7 12.0 1.0
O A:HOH1077 4.9 24.8 1.0

Fluorine binding site 8 out of 8 in 2ft2

Go back to Fluorine Binding Sites List in 2ft2
Fluorine binding site 8 out of 8 in the Human Cathepsin S with Inhibitor Cra-29728


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Cathepsin S with Inhibitor Cra-29728 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F998

b:16.6
occ:1.00
 F24 B:C28998 0.0 16.6 1.0
C10 B:C28998 1.4 16.3 1.0
F22 B:C28998 2.2 16.6 1.0
F23 B:C28998 2.2 15.6 1.0
C8 B:C28998 2.4 13.8 1.0
N9 B:C28998 2.9 12.3 1.0
C11 B:C28998 3.2 11.4 1.0
C26 B:C28998 3.5 10.6 1.0
O21 B:C28998 3.7 9.8 1.0
CA B:ASN158 3.8 11.8 1.0
C5 B:C28998 3.8 14.0 1.0
O B:VAL157 3.8 11.4 1.0
O B:ASN158 4.1 10.8 1.0
C12 B:C28998 4.1 12.3 1.0
C B:ASN158 4.3 11.1 1.0
C13 B:C28998 4.3 11.7 1.0
CB B:ASN158 4.4 14.1 1.0
S14 B:C28998 4.5 10.4 1.0
N15 B:C28998 4.5 10.6 1.0
N16 B:C28998 4.5 11.2 1.0
O B:HOH1106 4.5 25.1 1.0
C27 B:C28998 4.6 12.3 1.0
O B:HOH1014 4.6 14.2 1.0
O A:HOH1104 4.6 30.4 1.0
C6 B:C28998 4.6 14.5 1.0
C B:VAL157 4.6 11.5 1.0
C4 B:C28998 4.7 15.4 1.0
N B:ASN158 4.7 11.0 1.0
O17 B:C28998 5.0 12.9 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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