Atomistry » Fluorine » PDB 4bkz-4c62 » 4bpv
Atomistry »
  Fluorine »
    PDB 4bkz-4c62 »
      4bpv »

Fluorine in PDB 4bpv: Mouse Cathepsin S with Covalent Ligand

Enzymatic activity of Mouse Cathepsin S with Covalent Ligand

All present enzymatic activity of Mouse Cathepsin S with Covalent Ligand:
3.4.22.27;

Protein crystallography data

The structure of Mouse Cathepsin S with Covalent Ligand, PDB code: 4bpv was solved by D.W.Banner, J.Benz, B.Gsell, M.Stihle, A.Ruf, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.11 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 72.855, 128.917, 97.132, 90.00, 97.44, 90.00
R / Rfree (%) 21.225 / 25.537

Other elements in 4bpv:

The structure of Mouse Cathepsin S with Covalent Ligand also contains other interesting chemical elements:

Chlorine (Cl) 5 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30;

Binding sites:

The binding sites of Fluorine atom in the Mouse Cathepsin S with Covalent Ligand (pdb code 4bpv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 30 binding sites of Fluorine where determined in the Mouse Cathepsin S with Covalent Ligand, PDB code: 4bpv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 1 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1341

b:20.1
occ:1.00
F31 A:OFH1341 0.0 20.1 1.0
C8 A:OFH1341 1.3 22.8 1.0
F33 A:OFH1341 2.1 26.9 1.0
F32 A:OFH1341 2.1 21.2 1.0
C1 A:OFH1341 2.4 21.2 1.0
N A:GLY192 3.0 19.9 1.0
C4 A:OFH1341 3.1 21.3 1.0
C12 A:OFH1341 3.2 21.9 1.0
CE2 A:TYR193 3.3 24.3 1.0
CA A:GLY192 3.3 19.1 1.0
C9 A:OFH1341 3.3 20.7 1.0
CZ A:TYR193 3.3 23.8 1.0
N3 A:OFH1341 3.4 21.4 1.0
O A:GLY192 3.5 19.1 1.0
C A:GLY192 3.5 19.1 1.0
OH A:TYR193 3.6 24.4 1.0
C A:GLY191 3.7 20.2 1.0
CD2 A:TYR193 3.8 22.9 1.0
CE1 A:TYR193 3.8 24.5 1.0
C11 A:OFH1341 3.8 22.2 1.0
O27 A:OFH1341 3.9 21.2 1.0
CG A:TYR193 4.2 22.5 1.0
CD1 A:TYR193 4.2 24.2 1.0
O A:GLY191 4.3 19.3 1.0
O30 A:OFH1341 4.3 18.9 1.0
N A:TYR193 4.4 19.7 1.0
CA A:GLY191 4.4 21.1 1.0
CE A:LYS187 4.5 29.1 1.0
C7 A:OFH1341 4.6 19.9 1.0
O A:HOH2097 4.7 29.5 1.0
C5 A:OFH1341 4.7 21.3 1.0
C13 A:OFH1341 4.8 20.7 1.0
O A:GLY185 4.9 24.1 1.0
O A:HOH2094 4.9 26.2 1.0

Fluorine binding site 2 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 2 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1341

b:21.2
occ:1.00
F32 A:OFH1341 0.0 21.2 1.0
C8 A:OFH1341 1.3 22.8 1.0
F31 A:OFH1341 2.1 20.1 1.0
F33 A:OFH1341 2.2 26.9 1.0
C1 A:OFH1341 2.4 21.2 1.0
C4 A:OFH1341 2.9 21.3 1.0
O A:HOH2094 3.0 26.2 1.0
O27 A:OFH1341 3.1 21.2 1.0
CA A:GLY191 3.4 21.1 1.0
C A:GLY191 3.4 20.2 1.0
CE A:LYS187 3.4 29.1 1.0
N A:GLY192 3.4 19.9 1.0
C11 A:OFH1341 3.4 22.2 1.0
O A:GLY190 3.5 23.6 1.0
O A:HOH2093 3.7 36.0 1.0
C12 A:OFH1341 3.7 21.9 1.0
N3 A:OFH1341 3.9 21.4 1.0
O A:GLY191 4.0 19.3 1.0
O30 A:OFH1341 4.2 18.9 1.0
C A:GLY190 4.2 24.1 1.0
N A:GLY191 4.2 23.9 1.0
NZ A:LYS187 4.3 30.9 1.0
CA A:GLY192 4.3 19.1 1.0
C9 A:OFH1341 4.5 20.7 1.0
CD A:LYS187 4.6 27.7 1.0
C13 A:OFH1341 4.7 20.7 1.0
CG A:LYS187 4.8 28.2 1.0
O A:HOH2095 4.8 31.0 1.0
C7 A:OFH1341 4.9 19.9 1.0
O A:GLY192 4.9 19.1 1.0
C A:GLY192 5.0 19.1 1.0

Fluorine binding site 3 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 3 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1341

b:26.9
occ:1.00
F33 A:OFH1341 0.0 26.9 1.0
C8 A:OFH1341 1.3 22.8 1.0
F31 A:OFH1341 2.1 20.1 1.0
F32 A:OFH1341 2.2 21.2 1.0
C1 A:OFH1341 2.3 21.2 1.0
C12 A:OFH1341 2.8 21.9 1.0
C11 A:OFH1341 2.9 22.2 1.0
OH A:TYR193 3.1 24.4 1.0
O A:HOH2097 3.2 29.5 1.0
CE A:LYS187 3.4 29.1 1.0
NZ A:LYS187 3.5 30.9 1.0
CZ A:TYR193 3.6 23.8 1.0
C4 A:OFH1341 3.7 21.3 1.0
CE2 A:TYR193 3.8 24.3 1.0
O A:HOH2093 4.0 36.0 1.0
O27 A:OFH1341 4.4 21.2 1.0
CE1 A:TYR193 4.4 24.5 1.0
N3 A:OFH1341 4.5 21.4 1.0
O A:HOH2094 4.6 26.2 1.0
C9 A:OFH1341 4.6 20.7 1.0
O A:HOH2092 4.7 44.8 1.0
CD A:LYS187 4.8 27.7 1.0
N A:GLY192 4.8 19.9 1.0
O A:HOH2089 4.8 30.4 1.0
CD2 A:TYR193 4.9 22.9 1.0
O A:GLY185 5.0 24.1 1.0

Fluorine binding site 4 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 4 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1341

b:40.6
occ:1.00
F34 A:OFH1341 0.0 40.6 1.0
C15 A:OFH1341 1.3 40.9 1.0
F35 A:OFH1341 2.1 38.4 1.0
F36 A:OFH1341 2.2 51.9 1.0
C26 A:OFH1341 2.4 36.1 1.0
O28 A:OFH1341 2.7 29.7 1.0
C39 A:OFH1341 3.3 38.6 1.0
OH D:TYR193 3.5 26.4 1.0
C29 A:OFH1341 3.5 27.7 1.0
CE1 A:TYR193 3.7 24.5 1.0
C12 D:OFH1341 3.9 26.9 1.0
OH A:TYR193 3.9 24.4 1.0
F34 D:OFH1341 3.9 41.4 1.0
CZ A:TYR193 4.0 23.8 1.0
O A:HOH2096 4.1 42.0 1.0
C38 D:OFH1341 4.1 28.8 1.0
C38 A:OFH1341 4.2 26.0 1.0
C21 A:OFH1341 4.3 30.2 1.0
CD1 A:TYR193 4.5 24.2 1.0
CZ D:TYR193 4.6 27.0 1.0
O A:HOH2100 4.6 41.3 1.0
C11 D:OFH1341 4.6 28.1 1.0
O28 D:OFH1341 4.7 33.2 1.0
CE1 D:TYR193 4.8 26.0 1.0
C29 D:OFH1341 4.8 32.3 1.0
C20 D:OFH1341 4.8 27.7 1.0

Fluorine binding site 5 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 5 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1341

b:38.4
occ:1.00
F35 A:OFH1341 0.0 38.4 1.0
C15 A:OFH1341 1.3 40.9 1.0
F34 A:OFH1341 2.1 40.6 1.0
F36 A:OFH1341 2.1 51.9 1.0
C26 A:OFH1341 2.4 36.1 1.0
C39 A:OFH1341 2.6 38.6 1.0
O28 A:OFH1341 3.6 29.7 1.0
C12 D:OFH1341 3.6 26.9 1.0
C11 D:OFH1341 3.7 28.1 1.0
O A:HOH2100 3.8 41.3 1.0
O D:HOH2132 4.2 38.6 1.0
O A:HOH2151 4.2 44.6 1.0
O A:HOH2096 4.5 42.0 1.0
OH D:TYR193 4.6 26.4 1.0
C29 A:OFH1341 4.6 27.7 1.0
CE1 A:TYR193 4.8 24.5 1.0
C1 D:OFH1341 4.8 28.9 1.0
F33 D:OFH1341 4.9 34.0 1.0
O A:HOH2153 5.0 38.4 1.0
C21 A:OFH1341 5.0 30.2 1.0

Fluorine binding site 6 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 6 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1341

b:51.9
occ:1.00
F36 A:OFH1341 0.0 51.9 1.0
C15 A:OFH1341 1.3 40.9 1.0
F35 A:OFH1341 2.1 38.4 1.0
F34 A:OFH1341 2.2 40.6 1.0
C26 A:OFH1341 2.3 36.1 1.0
CE1 A:TYR193 2.9 24.5 1.0
CD1 A:TYR193 3.1 24.2 1.0
O28 A:OFH1341 3.2 29.7 1.0
O A:HOH2100 3.3 41.3 1.0
C39 A:OFH1341 3.5 38.6 1.0
C29 A:OFH1341 3.5 27.7 1.0
C21 A:OFH1341 3.6 30.2 1.0
CZ A:TYR193 3.6 23.8 1.0
CG A:TYR193 3.9 22.5 1.0
OH A:TYR193 4.2 24.4 1.0
CE2 A:TYR193 4.4 24.3 1.0
O A:HOH2096 4.4 42.0 1.0
CD2 A:TYR193 4.5 22.9 1.0
O A:HOH2153 4.6 38.4 1.0
C38 A:OFH1341 4.6 26.0 1.0
C16 A:OFH1341 4.6 28.0 1.0
O A:HOH2151 4.6 44.6 1.0
CB A:TYR193 4.8 23.0 1.0

Fluorine binding site 7 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 7 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1341

b:23.7
occ:1.00
F31 B:OFH1341 0.0 23.7 1.0
C8 B:OFH1341 1.3 24.1 1.0
F32 B:OFH1341 2.1 24.4 1.0
F33 B:OFH1341 2.2 28.1 1.0
C1 B:OFH1341 2.3 23.5 1.0
C4 B:OFH1341 2.9 23.1 1.0
C9 B:OFH1341 3.0 21.8 1.0
N B:GLY192 3.0 22.6 1.0
N3 B:OFH1341 3.1 21.9 1.0
CA B:GLY192 3.1 22.9 1.0
O B:GLY192 3.1 22.3 1.0
C12 B:OFH1341 3.2 23.6 1.0
C B:GLY192 3.2 20.9 1.0
CE2 B:TYR193 3.3 22.6 1.0
CZ B:TYR193 3.5 22.7 1.0
CD2 B:TYR193 3.6 21.5 1.0
C11 B:OFH1341 3.7 22.8 1.0
C B:GLY191 3.8 23.7 1.0
O27 B:OFH1341 3.8 25.2 1.0
CE1 B:TYR193 3.8 23.1 1.0
OH B:TYR193 4.0 23.1 1.0
CG B:TYR193 4.0 21.5 1.0
N B:TYR193 4.0 22.8 1.0
CD1 B:TYR193 4.1 23.0 1.0
C7 B:OFH1341 4.3 20.7 1.0
O B:GLY191 4.4 21.3 1.0
O30 B:OFH1341 4.4 19.4 1.0
C5 B:OFH1341 4.4 22.4 1.0
CA B:GLY191 4.5 21.2 1.0
NZ B:LYS187 4.5 47.2 1.0
C13 B:OFH1341 4.7 20.1 1.0
CA B:TYR193 4.7 21.5 1.0
C10 B:OFH1341 4.8 22.1 1.0
O B:GLY185 4.9 31.2 1.0
CB B:TYR193 5.0 21.6 1.0

Fluorine binding site 8 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 8 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1341

b:24.4
occ:1.00
F32 B:OFH1341 0.0 24.4 1.0
C8 B:OFH1341 1.3 24.1 1.0
F31 B:OFH1341 2.1 23.7 1.0
F33 B:OFH1341 2.2 28.1 1.0
C1 B:OFH1341 2.2 23.5 1.0
NZ B:LYS187 2.8 47.2 1.0
C4 B:OFH1341 2.8 23.1 1.0
O27 B:OFH1341 3.1 25.2 1.0
C11 B:OFH1341 3.2 22.8 1.0
N B:GLY192 3.2 22.6 1.0
C B:GLY191 3.2 23.7 1.0
CA B:GLY191 3.4 21.2 1.0
C12 B:OFH1341 3.6 23.6 1.0
O B:HOH2062 3.6 42.9 1.0
N3 B:OFH1341 3.8 21.9 1.0
O B:GLY191 3.8 21.3 1.0
O B:GLY190 3.9 24.8 1.0
CE B:LYS187 3.9 43.2 1.0
CA B:GLY192 4.0 22.9 1.0
N B:GLY191 4.3 24.2 1.0
O30 B:OFH1341 4.4 19.4 1.0
C9 B:OFH1341 4.4 21.8 1.0
C B:GLY190 4.5 24.9 1.0
O B:GLY192 4.6 22.3 1.0
C B:GLY192 4.7 20.9 1.0
C13 B:OFH1341 4.8 20.1 1.0
C7 B:OFH1341 4.9 20.7 1.0
CE2 B:TYR193 5.0 22.6 1.0

Fluorine binding site 9 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 9 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1341

b:28.1
occ:1.00
F33 B:OFH1341 0.0 28.1 1.0
C8 B:OFH1341 1.3 24.1 1.0
F32 B:OFH1341 2.2 24.4 1.0
F31 B:OFH1341 2.2 23.7 1.0
C1 B:OFH1341 2.4 23.5 1.0
C12 B:OFH1341 2.8 23.6 1.0
C11 B:OFH1341 2.9 22.8 1.0
OH B:TYR193 3.2 23.1 1.0
NZ B:LYS187 3.5 47.2 1.0
CZ B:TYR193 3.5 22.7 1.0
CE2 B:TYR193 3.5 22.6 1.0
C4 B:OFH1341 3.7 23.1 1.0
CE B:LYS187 3.9 43.2 1.0
O B:HOH2059 4.3 32.8 1.0
CE1 B:TYR193 4.4 23.1 1.0
O27 B:OFH1341 4.5 25.2 1.0
N3 B:OFH1341 4.5 21.9 1.0
CD2 B:TYR193 4.5 21.5 1.0
C9 B:OFH1341 4.6 21.8 1.0
O B:GLY185 4.7 31.2 1.0
N B:GLY192 4.8 22.6 1.0
CA B:GLY192 4.9 22.9 1.0

Fluorine binding site 10 out of 30 in 4bpv

Go back to Fluorine Binding Sites List in 4bpv
Fluorine binding site 10 out of 30 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1341

b:32.6
occ:1.00
F34 B:OFH1341 0.0 32.6 1.0
C15 B:OFH1341 1.3 36.5 1.0
F36 B:OFH1341 2.1 34.2 1.0
F35 B:OFH1341 2.2 39.0 1.0
C26 B:OFH1341 2.3 32.9 1.0
O28 B:OFH1341 2.8 29.2 1.0
C39 B:OFH1341 2.9 30.5 1.0
O B:HOH2061 3.8 38.6 1.0
C29 B:OFH1341 4.1 29.9 1.0
O B:HOH2076 4.8 50.5 1.0
CE1 B:TYR334 4.8 25.8 1.0
C21 B:OFH1341 5.0 30.6 1.0
C38 B:OFH1341 5.0 29.3 1.0

Reference:

W.Haap, D.W.Banner. Cathepsin S Nitrile Inhibitors To Be Published.
Page generated: Mon Jul 14 20:41:10 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy