Atomistry » Fluorine » PDB 3n2m-3nly » 3n4c
Atomistry »
  Fluorine »
    PDB 3n2m-3nly »
      3n4c »

Fluorine in PDB 3n4c: 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors

Enzymatic activity of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors

All present enzymatic activity of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors:
3.4.22.27;

Protein crystallography data

The structure of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors, PDB code: 3n4c was solved by X.Fradera, J.C.M.Uitdehaag, M.Van Zeeland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.54 / 1.90
Space group P 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 85.629, 85.629, 150.573, 90.00, 90.00, 90.00
R / Rfree (%) 24.9 / 28.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors (pdb code 3n4c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors, PDB code: 3n4c:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3n4c

Go back to Fluorine Binding Sites List in 3n4c
Fluorine binding site 1 out of 6 in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F218

b:38.8
occ:1.00
F23 A:EF3218 0.0 38.8 1.0
C22 A:EF3218 1.4 38.6 1.0
F25 A:EF3218 2.2 35.2 1.0
F24 A:EF3218 2.2 38.5 1.0
C6 A:EF3218 2.4 38.8 1.0
O17 A:EF3218 2.9 41.1 1.0
CE2 A:PHE211 3.0 19.4 0.5
C7 A:EF3218 3.0 39.4 1.0
O A:GLY69 3.5 18.3 1.0
C11 A:EF3218 3.5 38.9 1.0
CD2 A:PHE211 3.7 19.9 0.5
SD A:MET71 3.9 18.0 1.0
CZ A:PHE211 3.9 20.1 0.5
CA A:PHE70 4.0 19.7 1.0
CE A:MET71 4.0 21.3 1.0
CD2 A:PHE70 4.0 27.5 1.0
C18 A:EF3218 4.1 46.0 1.0
C8 A:EF3218 4.3 39.5 1.0
C20 A:EF3218 4.4 49.8 1.0
C A:GLY69 4.4 19.3 1.0
N A:MET71 4.5 17.0 1.0
CB A:PHE70 4.6 21.3 1.0
C10 A:EF3218 4.7 38.7 1.0
N A:PHE70 4.7 19.3 1.0
CG A:PHE70 4.8 22.6 1.0
C19 A:EF3218 4.8 47.2 1.0
C A:PHE70 4.8 18.5 1.0
C32 A:EF3218 4.8 53.6 1.0
CE2 A:PHE70 4.9 26.1 1.0
N21 A:EF3218 4.9 52.1 1.0

Fluorine binding site 2 out of 6 in 3n4c

Go back to Fluorine Binding Sites List in 3n4c
Fluorine binding site 2 out of 6 in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F218

b:38.5
occ:1.00
F24 A:EF3218 0.0 38.5 1.0
C22 A:EF3218 1.4 38.6 1.0
F25 A:EF3218 2.2 35.2 1.0
F23 A:EF3218 2.2 38.8 1.0
C6 A:EF3218 2.4 38.8 1.0
O17 A:EF3218 2.8 41.1 1.0
C7 A:EF3218 3.0 39.4 1.0
CA A:GLY137 3.5 16.8 1.0
C11 A:EF3218 3.5 38.9 1.0
CD2 A:PHE211 3.6 19.9 0.5
CG2 A:VAL162 3.7 23.5 1.0
CE2 A:PHE211 3.7 19.4 0.5
C18 A:EF3218 4.2 46.0 1.0
N A:GLY137 4.2 16.9 1.0
CB A:VAL162 4.3 23.7 1.0
C8 A:EF3218 4.3 39.5 1.0
CE A:MET71 4.4 21.3 1.0
O A:HIS164 4.4 20.0 1.0
C20 A:EF3218 4.4 49.8 1.0
C A:HIS164 4.5 18.9 1.0
C19 A:EF3218 4.5 47.2 1.0
N A:HIS164 4.6 19.7 1.0
C A:GLY137 4.6 17.5 1.0
N A:GLY165 4.7 18.1 1.0
C A:VAL162 4.7 22.9 1.0
N A:ASN163 4.7 22.8 1.0
C10 A:EF3218 4.7 38.7 1.0
CA A:GLY165 4.7 18.1 1.0
O A:VAL162 4.8 21.1 1.0
SD A:MET71 4.9 18.0 1.0
CG A:PHE211 4.9 20.6 0.5
N A:VAL138 5.0 17.8 1.0
C A:ASN163 5.0 20.9 1.0

Fluorine binding site 3 out of 6 in 3n4c

Go back to Fluorine Binding Sites List in 3n4c
Fluorine binding site 3 out of 6 in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F218

b:35.2
occ:1.00
F25 A:EF3218 0.0 35.2 1.0
C22 A:EF3218 1.4 38.6 1.0
F23 A:EF3218 2.2 38.8 1.0
F24 A:EF3218 2.2 38.5 1.0
C6 A:EF3218 2.4 38.8 1.0
C11 A:EF3218 2.8 38.9 1.0
CA A:GLY165 3.3 18.1 1.0
N A:GLY165 3.3 18.1 1.0
SD A:MET71 3.5 18.0 1.0
C7 A:EF3218 3.7 39.4 1.0
C A:HIS164 3.7 18.9 1.0
CE A:MET71 3.8 21.3 1.0
O A:GLY69 4.0 18.3 1.0
O A:HIS164 4.1 20.0 1.0
O17 A:EF3218 4.1 41.1 1.0
C10 A:EF3218 4.2 38.7 1.0
CA A:GLY137 4.4 16.8 1.0
CB A:TRP26 4.4 17.5 1.0
CA A:HIS164 4.5 19.3 1.0
CE2 A:PHE211 4.5 19.4 0.5
N A:HIS164 4.5 19.7 1.0
N15 A:EF3218 4.7 37.3 1.0
C A:GLY165 4.8 17.1 1.0
CA A:TRP26 4.8 17.5 1.0
C8 A:EF3218 4.8 39.5 1.0
SG A:CYS25 4.9 22.6 1.0
O A:VAL136 4.9 16.2 1.0
CD2 A:PHE211 4.9 19.9 0.5
C9 A:EF3218 5.0 39.0 1.0
C A:ASN163 5.0 20.9 1.0

Fluorine binding site 4 out of 6 in 3n4c

Go back to Fluorine Binding Sites List in 3n4c
Fluorine binding site 4 out of 6 in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F218

b:58.5
occ:0.75
F23 B:EF3218 0.0 58.5 0.8
C22 B:EF3218 1.4 58.2 0.8
F25 B:EF3218 2.2 60.4 0.8
F24 B:EF3218 2.2 57.8 0.8
C6 B:EF3218 2.4 59.0 0.8
CA B:GLY137 3.0 17.8 1.0
C B:HIS164 3.2 18.5 1.0
C11 B:EF3218 3.2 58.8 0.8
O B:HIS164 3.3 17.9 1.0
N B:GLY165 3.3 17.7 1.0
C7 B:EF3218 3.3 59.4 0.8
CA B:GLY165 3.4 16.9 1.0
O17 B:EF3218 3.4 59.9 0.8
N B:HIS164 3.7 20.7 1.0
N B:GLY137 3.8 18.0 1.0
CA B:HIS164 4.0 19.2 1.0
CE B:MET71 4.0 18.8 1.0
O B:VAL136 4.1 17.9 1.0
C B:GLY137 4.2 17.7 1.0
CG2 B:VAL162 4.3 25.0 1.0
C B:VAL136 4.3 17.1 1.0
SD B:MET71 4.4 20.0 1.0
N B:VAL138 4.4 17.6 1.0
C10 B:EF3218 4.5 58.9 0.8
C B:ASN163 4.5 21.6 1.0
C8 B:EF3218 4.5 58.9 0.8
C18 B:EF3218 4.7 60.8 0.8
CB B:VAL162 4.8 23.4 1.0
C B:GLY165 4.8 16.6 1.0

Fluorine binding site 5 out of 6 in 3n4c

Go back to Fluorine Binding Sites List in 3n4c
Fluorine binding site 5 out of 6 in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F218

b:57.8
occ:0.75
F24 B:EF3218 0.0 57.8 0.8
C22 B:EF3218 1.4 58.2 0.8
F25 B:EF3218 2.2 60.4 0.8
F23 B:EF3218 2.2 58.5 0.8
C6 B:EF3218 2.4 59.0 0.8
SD B:MET71 2.7 20.0 1.0
C11 B:EF3218 2.9 58.8 0.8
CE B:MET71 3.2 18.8 1.0
CA B:GLY165 3.3 16.9 1.0
N B:GLY165 3.5 17.7 1.0
C7 B:EF3218 3.6 59.4 0.8
O17 B:EF3218 4.0 59.9 0.8
O B:GLY69 4.1 20.2 1.0
CB B:TRP26 4.1 16.6 1.0
C B:HIS164 4.2 18.5 1.0
C10 B:EF3218 4.2 58.9 0.8
CA B:TRP26 4.3 17.2 1.0
CG B:MET71 4.5 19.4 1.0
O B:HIS164 4.6 17.9 1.0
C B:GLY165 4.7 16.6 1.0
C8 B:EF3218 4.7 58.9 0.8
N B:TRP26 4.8 18.4 1.0
CA B:GLY137 4.8 17.8 1.0
O B:VAL136 4.8 17.9 1.0
SG B:CYS25 4.9 25.1 1.0
N B:MET71 4.9 19.7 1.0
N15 B:EF3218 5.0 58.7 0.8
C9 B:EF3218 5.0 58.5 0.8

Fluorine binding site 6 out of 6 in 3n4c

Go back to Fluorine Binding Sites List in 3n4c
Fluorine binding site 6 out of 6 in the 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F218

b:60.4
occ:0.75
F25 B:EF3218 0.0 60.4 0.8
C22 B:EF3218 1.4 58.2 0.8
F24 B:EF3218 2.2 57.8 0.8
F23 B:EF3218 2.2 58.5 0.8
O17 B:EF3218 2.4 59.9 0.8
C6 B:EF3218 2.4 59.0 0.8
C7 B:EF3218 2.8 59.4 0.8
CE B:MET71 3.5 18.8 1.0
C11 B:EF3218 3.7 58.8 0.8
C18 B:EF3218 3.7 60.8 0.8
SD B:MET71 3.9 20.0 1.0
C19 B:EF3218 4.0 59.9 0.8
C8 B:EF3218 4.2 58.9 0.8
O B:HOH309 4.3 20.0 1.0
CA B:GLY137 4.3 17.8 1.0
N B:GLY137 4.6 18.0 1.0
CG2 B:VAL162 4.6 25.0 1.0
O B:GLY69 4.8 20.2 1.0
C10 B:EF3218 4.8 58.9 0.8
CA B:GLY165 4.9 16.9 1.0

Reference:

J.Cai, M.Baugh, D.Black, C.Long, D.Jonathan Bennett, M.Dempster, X.Fradera, J.Gillespie, F.Andrews, S.Boucharens, J.Bruin, K.S.Cameron, I.Cumming, W.Hamilton, P.S.Jones, A.Kaptein, E.Kinghorn, M.Maidment, I.Martin, A.Mitchell, Z.Rankovic, J.Robinson, P.Scullion, J.C.Uitdehaag, P.Vink, P.Westwood, M.Van Zeeland, L.Van Berkom, M.Bastiani, T.Meulemans. 6-Phenyl-1H-Imidazo[4,5-C]Pyridine-4-Carbonitrile As Cathepsin S Inhibitors. Bioorg.Med.Chem.Lett. V. 20 4350 2010.
ISSN: ISSN 0960-894X
PubMed: 20598883
DOI: 10.1016/J.BMCL.2010.06.072
Page generated: Sun Dec 13 11:51:14 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy