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Chlorine 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:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was 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:

Chlorine binding site 1 out of 1 in 4yth

Go back to Chlorine Binding Sites List in 4yth
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl4000

b:26.7
occ:1.00
CL A:4674000 0.0 26.7 1.0
C15 A:4674000 1.7 21.8 1.0
C14 A:4674000 2.7 16.9 1.0
C16 A:4674000 2.7 19.2 1.0
O A:4674000 3.6 28.0 1.0
O A:HOH4114 3.9 44.4 1.0
CA A:GLY935 3.9 20.8 1.0
N5 A:4674000 4.0 20.2 1.0
O A:HOH4156 4.0 26.1 1.0
C13 A:4674000 4.0 17.2 1.0
CD2 A:LEU983 4.1 24.9 1.0
CD2 A:LEU855 4.3 30.6 1.0
C12 A:4674000 4.4 18.1 1.0
O A:LEU932 4.5 27.3 1.0
CE1 A:TYR931 4.6 27.4 1.0
CD1 A:LEU855 4.6 29.9 1.0
C A:GLY935 4.6 21.3 1.0
N A:SER936 4.7 18.7 1.0
C3 A:4674000 4.8 27.0 1.0
CG A:LEU855 4.8 30.3 1.0
CB A:LEU855 4.8 27.0 1.0
N A:GLY935 4.9 22.2 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: Fri Jul 26 04:16:02 2024

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