Atomistry » Fluorine » PDB 3jx3-3kql » 3kqc
Atomistry »
  Fluorine »
    PDB 3jx3-3kql »
      3kqc »

Fluorine in PDB 3kqc: Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One

Enzymatic activity of Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One

All present enzymatic activity of Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One, PDB code: 3kqc was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.39 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.500, 72.100, 77.500, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 22.4

Other elements in 3kqc:

The structure of Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One (pdb code 3kqc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One, PDB code: 3kqc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3kqc

Go back to Fluorine Binding Sites List in 3kqc
Fluorine binding site 1 out of 3 in the Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:37.1
occ:1.00
F39 A:LGK301 0.0 37.1 1.0
C28 A:LGK301 1.4 40.4 1.0
F40 A:LGK301 2.2 41.8 1.0
F41 A:LGK301 2.2 45.6 1.0
C21 A:LGK301 2.4 36.4 1.0
OE1 A:GLN192 2.8 70.6 1.0
C16 A:LGK301 3.1 34.6 1.0
C25 A:LGK301 3.4 35.6 1.0
N29 A:LGK301 3.5 34.6 1.0
CD A:GLN192 3.9 71.2 1.0
NH2 A:ARG143 3.9 30.6 1.0
C20 A:LGK301 4.3 34.0 1.0
N31 A:LGK301 4.4 30.9 1.0
CZ A:ARG143 4.4 56.5 1.0
CB A:GLN192 4.6 25.9 1.0
NE2 A:GLN192 4.6 67.4 1.0
NH1 A:ARG143 4.8 34.9 1.0
O A:GLU146 4.8 43.4 1.0
CG A:GLN192 4.9 38.8 1.0
C26 A:LGK301 4.9 37.7 1.0

Fluorine binding site 2 out of 3 in 3kqc

Go back to Fluorine Binding Sites List in 3kqc
Fluorine binding site 2 out of 3 in the Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:41.8
occ:1.00
F40 A:LGK301 0.0 41.8 1.0
C28 A:LGK301 1.4 40.4 1.0
F41 A:LGK301 2.1 45.6 1.0
F39 A:LGK301 2.2 37.1 1.0
C21 A:LGK301 2.4 36.4 1.0
C16 A:LGK301 3.2 34.6 1.0
N29 A:LGK301 3.3 34.6 1.0
CG A:GLU146 3.6 41.1 1.0
C25 A:LGK301 3.7 35.6 1.0
CA A:GLY218 3.9 27.8 1.0
O A:GLU146 4.2 43.4 1.0
CD A:GLU146 4.2 50.1 1.0
SG A:CYS220 4.3 32.6 1.0
N31 A:LGK301 4.3 30.9 1.0
C20 A:LGK301 4.3 34.0 1.0
C A:GLY218 4.3 34.9 1.0
OE2 A:GLU146 4.4 49.5 1.0
N A:GLY218 4.6 26.0 1.0
NH2 A:ARG143 4.6 30.6 1.0
OE1 A:GLN192 4.7 70.6 1.0
O A:GLY218 4.8 35.2 1.0
N A:CYS220 4.8 30.3 1.0
CB A:GLU146 4.8 36.5 1.0
C A:GLU146 5.0 43.1 1.0
C26 A:LGK301 5.0 37.7 1.0
CA A:GLU146 5.0 35.2 1.0

Fluorine binding site 3 out of 3 in 3kqc

Go back to Fluorine Binding Sites List in 3kqc
Fluorine binding site 3 out of 3 in the Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Factor Xa in Complex with the Inhibitor 6-(2'- (Methylsulfonyl) Biphenyl-4-Yl)-1-(3-(5-Oxo-4,5-Dihydro-1H- 1,2,4-Triazol-3-Yl) Phenyl)-3-(Trifluoromethyl)-5,6- Dihydro-1H-Pyrazolo[3,4-C]Pyridin- 7(4H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:45.6
occ:1.00
F41 A:LGK301 0.0 45.6 1.0
C28 A:LGK301 1.4 40.4 1.0
F40 A:LGK301 2.1 41.8 1.0
F39 A:LGK301 2.2 37.1 1.0
C21 A:LGK301 2.4 36.4 1.0
N29 A:LGK301 2.7 34.6 1.0
NH2 A:ARG143 3.4 30.6 1.0
OE1 A:GLN192 3.4 70.6 1.0
O A:GLU146 3.5 43.4 1.0
CB A:GLN192 3.5 25.9 1.0
CZ A:ARG143 3.6 56.5 1.0
C16 A:LGK301 3.7 34.6 1.0
NE A:ARG143 3.7 51.4 1.0
SG A:CYS220 3.7 32.6 1.0
SG A:CYS191 3.9 32.6 1.0
N31 A:LGK301 4.0 30.9 1.0
CD A:GLN192 4.1 71.2 1.0
N A:GLN192 4.3 26.3 1.0
CG A:GLU146 4.4 41.1 1.0
NH1 A:ARG143 4.4 34.9 1.0
CG A:GLN192 4.4 38.8 1.0
C A:GLU146 4.5 43.1 1.0
C20 A:LGK301 4.5 34.0 1.0
CA A:GLN192 4.6 24.3 1.0
CD A:ARG143 4.7 47.7 1.0
C25 A:LGK301 4.7 35.6 1.0
CA A:GLU146 4.7 35.2 1.0
C17 A:LGK301 5.0 24.7 1.0
NE2 A:GLN192 5.0 67.4 1.0

Reference:

M.L.Quan, D.J.Pinto, K.A.Rossi, S.Sheriff, R.S.Alexander, E.Amparo, K.Kish, R.M.Knabb, J.M.Luettgen, P.Morin, A.Smallwood, F.J.Woerner, R.R.Wexler. Phenyltriazolinones As Potent Factor Xa Inhibitors. Bioorg.Med.Chem.Lett. V. 20 1373 2010.
ISSN: ISSN 0960-894X
PubMed: 20100660
DOI: 10.1016/J.BMCL.2010.01.011
Page generated: Mon Jul 14 17:21:31 2025

Last articles

Fe in 7VZN
Fe in 7VYH
Fe in 7VYF
Fe in 7VYP
Fe in 7VYO
Fe in 7VYJ
Fe in 7VYA
Fe in 7VY8
Fe in 7VT2
Fe in 7VXU
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy