Atomistry » Fluorine » PDB 4ymq-4zg9 » 4yti
Atomistry »
  Fluorine »
    PDB 4ymq-4zg9 »
      4yti »

Fluorine in PDB 4yti: Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease

Enzymatic activity of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease

All present enzymatic activity of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease:
2.7.10.2;

Protein crystallography data

The structure of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease, PDB code: 4yti was solved by H.J.Zuccola, M.Ledeboer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.49 / 2.52
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 94.932, 100.981, 68.407, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 21.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease (pdb code 4yti). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease, PDB code: 4yti:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4yti

Go back to Fluorine Binding Sites List in 4yti
Fluorine binding site 1 out of 3 in the Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:59.4
occ:1.00
F2 A:VJK4000 0.0 59.4 1.0
C6 A:VJK4000 1.3 58.2 1.0
F1 A:VJK4000 2.0 58.0 1.0
F A:VJK4000 2.0 59.2 1.0
C5 A:VJK4000 2.3 58.6 1.0
C A:ASN981 3.1 28.3 1.0
O A:ASN981 3.2 28.0 1.0
CG A:LEU983 3.3 29.3 1.0
CA A:ASN981 3.4 25.6 1.0
CD2 A:LEU983 3.4 32.6 1.0
N A:ILE982 3.5 24.1 1.0
N A:VJK4000 3.7 59.3 1.0
CA A:GLY993 3.7 26.4 0.5
CA A:GLY993 3.8 26.5 0.5
O A:ARG980 3.8 30.4 1.0
C A:ILE982 3.9 26.7 1.0
CD1 A:LEU983 3.9 29.0 1.0
N A:LEU983 4.1 23.8 1.0
O A:ILE982 4.1 24.7 1.0
CA A:ILE982 4.1 23.8 1.0
C A:GLY993 4.2 31.8 0.5
N A:GLY993 4.2 26.2 0.5
C A:GLY993 4.2 32.0 0.5
N A:GLY993 4.2 26.3 0.5
N A:ASN981 4.3 26.4 1.0
N A:ASP994 4.4 30.2 0.5
CB A:LEU983 4.4 24.1 1.0
C A:ARG980 4.4 30.8 1.0
C4 A:VJK4000 4.5 58.2 1.0
CB A:ASN981 4.5 25.2 1.0
N A:ASP994 4.5 29.9 0.5
CA A:LEU983 4.6 23.8 1.0
O A:GLY993 4.6 31.0 0.5
OD1 A:ASN981 4.6 38.2 1.0
O A:VJK4000 4.8 57.8 1.0
O A:GLY993 4.9 31.6 0.5
N3 A:VJK4000 5.0 43.9 1.0

Fluorine binding site 2 out of 3 in 4yti

Go back to Fluorine Binding Sites List in 4yti
Fluorine binding site 2 out of 3 in the Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:59.2
occ:1.00
F A:VJK4000 0.0 59.2 1.0
C6 A:VJK4000 1.3 58.2 1.0
F1 A:VJK4000 2.0 58.0 1.0
F2 A:VJK4000 2.0 59.4 1.0
C5 A:VJK4000 2.3 58.6 1.0
N A:ASP994 3.1 30.2 0.5
CB A:ASP994 3.2 32.8 0.5
N A:VJK4000 3.2 59.3 1.0
N A:ASP994 3.2 29.9 0.5
CB A:ASP994 3.3 33.1 0.5
C A:GLY993 3.3 31.8 0.5
O A:VJK4000 3.3 57.8 1.0
C A:GLY993 3.4 32.0 0.5
OD1 A:ASN981 3.5 38.2 1.0
CA A:ASN981 3.5 25.6 1.0
C4 A:VJK4000 3.5 58.2 1.0
O A:ASN981 3.6 28.0 1.0
CA A:GLY993 3.6 26.5 0.5
CA A:GLY993 3.7 26.4 0.5
CA A:ASP994 3.7 30.9 0.5
O A:GLY993 3.7 31.0 0.5
C A:ASN981 3.8 28.3 1.0
CA A:ASP994 3.8 30.7 0.5
CB A:ASN981 3.9 25.2 1.0
O A:GLY993 4.0 31.6 0.5
CG A:ASN981 4.1 38.8 1.0
C A:VJK4000 4.1 51.7 1.0
O A:ARG980 4.3 30.4 1.0
CG A:ASP994 4.4 45.5 0.5
N A:GLY993 4.4 26.2 0.5
N A:GLY993 4.5 26.3 0.5
CG A:ASP994 4.5 45.9 0.5
OD2 A:ASP994 4.6 54.3 0.5
N A:ASN981 4.6 26.4 1.0
O A:HOH4137 4.6 36.2 1.0
OD2 A:ASP994 4.7 54.8 0.5
C2 A:VJK4000 4.7 53.9 1.0
N A:ILE982 4.7 24.1 1.0
C1 A:VJK4000 4.8 52.3 1.0
C A:ARG980 4.9 30.8 1.0
CG A:LEU983 5.0 29.3 1.0

Fluorine binding site 3 out of 3 in 4yti

Go back to Fluorine Binding Sites List in 4yti
Fluorine binding site 3 out of 3 in the Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:58.0
occ:1.00
F1 A:VJK4000 0.0 58.0 1.0
C6 A:VJK4000 1.2 58.2 1.0
F A:VJK4000 2.0 59.2 1.0
F2 A:VJK4000 2.0 59.4 1.0
C5 A:VJK4000 2.3 58.6 1.0
N A:VJK4000 3.2 59.3 1.0
C A:VJK4000 3.3 51.7 1.0
C4 A:VJK4000 3.5 58.2 1.0
C15 A:VJK4000 3.6 32.6 1.0
CD2 A:LEU983 3.6 32.6 1.0
CG A:LEU983 3.7 29.3 1.0
CD1 A:LEU983 3.7 29.0 1.0
O A:VJK4000 3.8 57.8 1.0
N3 A:VJK4000 3.8 43.9 1.0
C1 A:VJK4000 3.8 52.3 1.0
C A:GLY993 4.0 32.0 0.5
CA A:GLY993 4.0 26.4 0.5
C2 A:VJK4000 4.1 53.9 1.0
CA A:GLY993 4.1 26.5 0.5
N A:ASP994 4.1 29.9 0.5
C16 A:VJK4000 4.1 30.6 1.0
O A:HOH4137 4.2 36.2 1.0
O A:GLY993 4.2 31.6 0.5
C7 A:VJK4000 4.3 45.7 1.0
N A:ASP994 4.3 30.2 0.5
C14 A:VJK4000 4.3 32.6 1.0
N1 A:VJK4000 4.3 49.9 1.0
C A:GLY993 4.4 31.8 0.5
C10 A:VJK4000 4.5 40.0 1.0
CB A:ASP994 4.5 32.8 0.5
C11 A:VJK4000 4.7 33.7 1.0
CB A:ASP994 4.8 33.1 0.5
O A:ASN981 4.9 28.0 1.0
CA A:ASP994 4.9 30.7 0.5
O A:ARG980 4.9 30.4 1.0
CA A:ASP994 5.0 30.9 0.5
CA A:ASN981 5.0 25.6 1.0
C A:ASN981 5.0 28.3 1.0

Reference:

L.J.Farmer, M.W.Ledeboer, T.Hoock, M.J.Arnost, R.S.Bethiel, Y.L.Bennani, J.J.Black, C.L.Brummel, A.Chakilam, W.A.Dorsch, B.Fan, J.E.Cochran, S.Halas, E.M.Harrington, J.K.Hogan, D.Howe, H.Huang, D.H.Jacobs, L.M.Laitinen, S.Liao, S.Mahajan, V.Marone, G.Martinez-Botella, P.Mccarthy, D.Messersmith, M.Namchuk, L.Oh, M.S.Penney, A.C.Pierce, S.A.Raybuck, A.Rugg, F.G.Salituro, K.Saxena, D.Shannon, D.Shlyakter, L.Swenson, S.K.Tian, C.Town, J.Wang, T.Wang, M.W.Wannamaker, R.J.Winquist, H.J.Zuccola. Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor For the Treatment of Autoimmune Diseases. J.Med.Chem. V. 58 7195 2015.
ISSN: ISSN 0022-2623
PubMed: 26230873
DOI: 10.1021/ACS.JMEDCHEM.5B00301
Page generated: Tue Jul 15 01:47:07 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