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

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

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

Resolution Low / High (Å) 69.14 / 2.04
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 95.770, 99.930, 68.620, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.5

Other elements in 4yth:

The structure of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Diseases also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

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 Diseases (pdb code 4yth). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 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 Diseases, PDB code: 4yth:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4yth

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


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 Diseases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:27.5
occ:1.00
 F3 A:4674000 0.0 27.5 1.0
C7 A:4674000 1.4 24.4 1.0
C8 A:4674000 2.4 21.9 1.0
C6 A:4674000 2.4 23.8 1.0
N1 A:4674000 2.8 23.5 1.0
O A:HOH4216 3.1 40.8 1.0
CG A:ASP994 3.3 31.6 1.0
OD2 A:ASP994 3.4 35.4 1.0
OD1 A:ASP994 3.5 32.4 1.0
N2 A:4674000 3.7 23.5 1.0
N3 A:4674000 3.7 23.8 1.0
CB A:ASP994 3.8 24.4 1.0
CG2 A:VAL863 3.8 28.9 1.0
O A:HOH4115 3.9 27.2 1.0
NZ A:LYS882 4.0 57.9 1.0
C9 A:4674000 4.1 22.2 1.0
C1 A:4674000 4.3 25.0 1.0
CA A:ASP994 4.3 22.6 1.0
CE A:LYS882 4.4 44.3 1.0
CD A:LYS882 4.4 32.1 1.0
N A:4674000 4.8 27.0 1.0
C2 A:4674000 4.9 23.3 1.0

Fluorine binding site 2 out of 4 in 4yth

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


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 Diseases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:29.5
occ:1.00
 F2 A:4674000 0.0 29.5 1.0
C5 A:4674000 1.3 28.6 1.0
F1 A:4674000 2.1 28.1 1.0
F A:4674000 2.1 28.2 1.0
C4 A:4674000 2.3 28.1 1.0
N A:4674000 2.8 27.0 1.0
O A:HOH4115 3.3 27.2 1.0
CB A:ASP994 3.3 24.4 1.0
N A:ASP994 3.4 21.8 1.0
C A:GLY993 3.5 25.2 1.0
OD1 A:ASN981 3.6 26.7 1.0
CA A:ASN981 3.6 18.6 1.0
O A:ASN981 3.8 22.0 1.0
CA A:GLY993 3.9 20.0 1.0
C A:ASN981 3.9 21.6 1.0
CA A:ASP994 4.0 22.6 1.0
O A:GLY993 4.0 25.7 1.0
CB A:ASN981 4.1 19.6 1.0
C3 A:4674000 4.1 27.0 1.0
C6 A:4674000 4.2 23.8 1.0
CG A:ASN981 4.2 33.0 1.0
N3 A:4674000 4.2 23.8 1.0
O A:ARG980 4.3 22.9 1.0
C7 A:4674000 4.5 24.4 1.0
C9 A:4674000 4.5 22.2 1.0
CG A:ASP994 4.5 31.6 1.0
N1 A:4674000 4.6 23.5 1.0
OD2 A:ASP994 4.7 35.4 1.0
N A:GLY993 4.7 19.3 1.0
N A:ASN981 4.7 18.7 1.0
O A:4674000 4.7 28.0 1.0
C8 A:4674000 4.7 21.9 1.0
N2 A:4674000 4.8 23.5 1.0
N A:ILE982 4.8 17.7 1.0
CG A:LEU983 4.9 24.2 1.0
C A:ARG980 4.9 23.6 1.0

Fluorine binding site 3 out of 4 in 4yth

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


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 Diseases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:28.1
occ:1.00
 F1 A:4674000 0.0 28.1 1.0
C5 A:4674000 1.3 28.6 1.0
F2 A:4674000 2.1 29.5 1.0
F A:4674000 2.1 28.2 1.0
C4 A:4674000 2.4 28.1 1.0
N A:4674000 2.8 27.0 1.0
N3 A:4674000 3.1 23.8 1.0
C9 A:4674000 3.2 22.2 1.0
CD2 A:LEU983 3.4 24.9 1.0
C10 A:4674000 3.4 17.9 1.0
CD1 A:LEU983 3.5 24.9 1.0
CG A:LEU983 3.5 24.2 1.0
C3 A:4674000 3.5 27.0 1.0
C13 A:4674000 3.6 17.2 1.0
O A:4674000 3.7 28.0 1.0
C14 A:4674000 3.7 16.9 1.0
C6 A:4674000 3.7 23.8 1.0
N2 A:4674000 3.9 23.5 1.0
CA A:GLY993 4.4 20.0 1.0
N1 A:4674000 4.4 23.5 1.0
C11 A:4674000 4.4 18.6 1.0
N A:ASP994 4.4 21.8 1.0
C7 A:4674000 4.4 24.4 1.0
C8 A:4674000 4.5 21.9 1.0
C1 A:4674000 4.6 25.0 1.0
C A:GLY993 4.6 25.2 1.0
O A:HOH4115 4.6 27.2 1.0
C12 A:4674000 4.7 18.1 1.0
C15 A:4674000 4.7 21.8 1.0
O A:HOH4166 4.8 37.8 1.0
CB A:ASP994 4.9 24.4 1.0
CB A:LEU983 4.9 19.1 1.0

Fluorine binding site 4 out of 4 in 4yth

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of Vx-509 (Decernotinib): A Potent and Selective Janus Kinase (Jak) 3 Inhibitor For the Treatment of Autoimmune Diseases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:28.2
occ:1.00
 F A:4674000 0.0 28.2 1.0
C5 A:4674000 1.3 28.6 1.0
F2 A:4674000 2.1 29.5 1.0
F1 A:4674000 2.1 28.1 1.0
C4 A:4674000 2.3 28.1 1.0
C A:ASN981 3.1 21.6 1.0
CG A:LEU983 3.2 24.2 1.0
CD2 A:LEU983 3.3 24.9 1.0
O A:ASN981 3.3 22.0 1.0
CA A:ASN981 3.4 18.6 1.0
N A:ILE982 3.5 17.7 1.0
N A:4674000 3.6 27.0 1.0
O A:ARG980 3.7 22.9 1.0
C A:ILE982 3.8 20.7 1.0
O A:ILE982 3.9 19.8 1.0
CD1 A:LEU983 3.9 24.9 1.0
N A:LEU983 4.0 17.8 1.0
CA A:ILE982 4.1 17.2 1.0
CA A:GLY993 4.1 20.0 1.0
N A:ASN981 4.3 18.7 1.0
CB A:LEU983 4.3 19.1 1.0
C A:ARG980 4.4 23.6 1.0
N A:GLY993 4.4 19.3 1.0
C A:GLY993 4.5 25.2 1.0
CA A:LEU983 4.5 18.3 1.0
CB A:ASN981 4.5 19.6 1.0
C3 A:4674000 4.6 27.0 1.0
OD1 A:ASN981 4.7 26.7 1.0
O A:4674000 4.7 28.0 1.0
N A:ASP994 4.8 21.8 1.0
O A:GLY993 4.9 25.7 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 07:05:11 2024

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