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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: Thu Aug 1 07:05:16 2024

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