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Chlorine in PDB 4gj2: TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide
Enzymatic activity of TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide
All present enzymatic activity of TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide:
2.7.10.2;
2.7.10.2;
Protein crystallography data
The structure of TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide, PDB code: 4gj2
was solved by
M.H.Ultsch,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 37.04 / 2.40 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 36.149, 74.077, 106.009, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 19.5 / 23.7 |
Other elements in 4gj2:
The structure of TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide also contains other interesting chemical elements:
| Fluorine | (F) | 1 atom |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide
(pdb code 4gj2). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide, PDB code: 4gj2:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide, PDB code: 4gj2:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 4gj2
Go back to
Chlorine Binding Sites List in 4gj2
Chlorine binding site 1 out
of 2 in the TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 4gj2
Go back to
Chlorine Binding Sites List in 4gj2
Chlorine binding site 2 out
of 2 in the TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of TYK2 (JH1) in Complex with 2,6-Dichloro-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide within 5.0Å range:
|
Reference:
J.Liang,
A.Van Abbema,
M.Balazs,
K.Barrett,
L.Berezhkovsky,
W.Blair,
C.Chang,
D.Delarosa,
J.Devoss,
J.Driscoll,
C.Eigenbrot,
N.Ghilardi,
P.Gibbons,
J.Halladay,
A.Johnson,
P.B.Kohli,
Y.Lai,
Y.Liu,
J.Lyssikatos,
P.Mantik,
K.Menghrajani,
J.Murray,
I.Peng,
A.Sambrone,
S.Shia,
Y.Shin,
J.Smith,
S.Sohn,
V.Tsui,
M.Ultsch,
L.C.Wu,
Y.Xiao,
W.Yang,
J.Young,
B.Zhang,
B.Y.Zhu,
S.Magnuson.
Lead Optimization of A 4-Aminopyridine Benzamide Scaffold to Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem. V. 56 4521 2013.
ISSN: ISSN 0022-2623
PubMed: 23668484
DOI: 10.1021/JM400266T
Page generated: Fri Jul 11 15:42:33 2025
ISSN: ISSN 0022-2623
PubMed: 23668484
DOI: 10.1021/JM400266T
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