Fluorine in PDB 6tpf: Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity

Enzymatic activity of Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity

All present enzymatic activity of Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity:
2.7.10.2;

Protein crystallography data

The structure of Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity, PDB code: 6tpf was solved by B.B.Hansen, T.H.Jepsen, M.Larsen, R.Sindet, T.Vifian, M.N.Burhardt, J.Larsen, J.G.Seitzberg, M.A.Carnerup, A.Jerre, C.Molck, S.Rai, V.R.Nasipireddy, A.Griessner, A.Ritzen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 85.60 / 2.31
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.728, 171.198, 44.330, 90.00, 91.84, 90.00
R / Rfree (%) 26.3 / 32.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity (pdb code 6tpf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity, PDB code: 6tpf:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6tpf

Go back to Fluorine Binding Sites List in 6tpf
Fluorine binding site 1 out of 4 in the Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:49.0
occ:1.00
 F24 A:NTQ1201 0.0 49.0 1.0
C22 A:NTQ1201 1.4 31.9 1.0
F25 A:NTQ1201 2.3 39.8 1.0
C23 A:NTQ1201 2.5 45.2 1.0
C21 A:NTQ1201 2.5 44.6 1.0
O A:HOH1331 2.8 38.0 1.0
CE A:LYS908 3.4 45.4 1.0
NZ A:LYS908 3.5 43.9 1.0
C19 A:NTQ1201 3.7 34.5 1.0
O A:GLY887 3.9 59.8 1.0
CZ A:PHE886 4.0 0.8 1.0
CE1 A:PHE886 4.0 0.8 1.0
C A:GLY887 4.2 58.7 1.0
OD2 A:ASP1021 4.2 28.0 1.0
CD A:LYS908 4.3 45.6 1.0
O20 A:NTQ1201 4.4 30.1 1.0
N18 A:NTQ1201 4.4 34.9 1.0
CA A:GLY887 4.7 66.5 1.0
N A:LYS888 4.7 54.3 1.0
CG2 A:VAL889 4.7 41.7 1.0
N A:GLY884 4.7 62.1 1.0
CE2 A:PHE886 4.9 0.2 1.0
CA A:LYS888 4.9 58.3 1.0
CD1 A:PHE886 4.9 0.3 1.0
OD1 A:ASP1021 4.9 28.0 1.0
CG A:LYS908 4.9 47.5 1.0
CG A:ASP1021 5.0 26.7 1.0

Fluorine binding site 2 out of 4 in 6tpf

Go back to Fluorine Binding Sites List in 6tpf
Fluorine binding site 2 out of 4 in the Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:39.8
occ:1.00
 F25 A:NTQ1201 0.0 39.8 1.0
C22 A:NTQ1201 1.4 31.9 1.0
F24 A:NTQ1201 2.3 49.0 1.0
C21 A:NTQ1201 2.5 44.6 1.0
C23 A:NTQ1201 2.5 45.2 1.0
C19 A:NTQ1201 2.8 34.5 1.0
O20 A:NTQ1201 2.8 30.1 1.0
CA A:GLU883 3.4 56.7 1.0
O A:GLY887 3.5 59.8 1.0
C A:GLU883 3.7 58.9 1.0
CA A:LYS888 3.7 58.3 1.0
N A:GLY884 3.7 62.1 1.0
N18 A:NTQ1201 3.7 34.9 1.0
N A:GLU883 3.7 54.2 1.0
O A:GLY882 3.8 51.0 1.0
C A:GLY882 3.8 52.3 1.0
CG2 A:VAL889 3.9 41.7 1.0
N A:VAL889 4.0 47.5 1.0
C A:GLY887 4.1 58.7 1.0
C A:LYS888 4.1 52.0 1.0
N A:LYS888 4.2 54.3 1.0
O A:GLU883 4.4 55.2 1.0
C14 A:NTQ1201 4.5 29.2 1.0
CB A:VAL889 4.7 41.8 1.0
CA A:GLY884 4.7 68.5 1.0
CB A:GLU883 4.7 64.8 1.0
CB A:LYS888 4.7 70.1 1.0
CA A:GLY882 4.7 48.2 1.0
C15 A:NTQ1201 4.7 30.0 1.0
O A:HOH1331 4.8 38.0 1.0
CA A:VAL889 4.9 42.9 1.0
CE A:LYS908 5.0 45.4 1.0
OD2 A:ASP1021 5.0 28.0 1.0

Fluorine binding site 3 out of 4 in 6tpf

Go back to Fluorine Binding Sites List in 6tpf
Fluorine binding site 3 out of 4 in the Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:51.1
occ:1.00
 F24 B:NTQ1201 0.0 51.1 1.0
C22 B:NTQ1201 1.4 73.2 1.0
F25 B:NTQ1201 2.4 64.3 1.0
C21 B:NTQ1201 2.4 85.0 1.0
C23 B:NTQ1201 2.6 81.0 1.0
O B:HOH1309 3.2 48.2 1.0
C19 B:NTQ1201 3.6 82.6 1.0
CE B:LYS908 3.6 89.0 1.0
NZ B:LYS908 3.7 86.6 1.0
O B:GLY887 3.7 83.5 1.0
C B:GLY887 4.1 85.5 1.0
OD2 B:ASP1021 4.1 65.9 1.0
N18 B:NTQ1201 4.2 0.3 1.0
NE2 B:HIS885 4.3 0.2 1.0
O20 B:NTQ1201 4.3 73.2 1.0
CA B:GLY884 4.4 92.7 1.0
N B:GLY884 4.5 90.0 1.0
CD B:LYS908 4.6 90.6 1.0
N B:LYS888 4.6 82.0 1.0
CA B:LYS888 4.6 82.6 1.0
CD2 B:HIS885 4.7 0.3 1.0
CG2 B:VAL889 4.7 78.1 1.0
CA B:GLY887 4.7 92.9 1.0
CG B:ASP1021 5.0 62.7 1.0
OD1 B:ASP1021 5.0 64.7 1.0

Fluorine binding site 4 out of 4 in 6tpf

Go back to Fluorine Binding Sites List in 6tpf
Fluorine binding site 4 out of 4 in the Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:64.3
occ:1.00
 F25 B:NTQ1201 0.0 64.3 1.0
C22 B:NTQ1201 1.4 73.2 1.0
F24 B:NTQ1201 2.4 51.1 1.0
C23 B:NTQ1201 2.5 81.0 1.0
C21 B:NTQ1201 2.5 85.0 1.0
C19 B:NTQ1201 2.8 82.6 1.0
O20 B:NTQ1201 2.9 73.2 1.0
N B:GLY884 3.0 90.0 1.0
C B:GLU883 3.5 88.4 1.0
CA B:GLY884 3.5 92.7 1.0
N B:GLU883 3.6 83.4 1.0
O B:GLY887 3.7 83.5 1.0
C B:GLY882 3.7 80.5 1.0
CA B:GLU883 3.7 86.6 1.0
N18 B:NTQ1201 3.8 0.3 1.0
O B:GLY882 3.8 77.4 1.0
CA B:LYS888 4.0 82.6 1.0
O B:GLU883 4.3 89.7 1.0
C B:GLY887 4.4 85.5 1.0
N B:VAL889 4.4 79.2 1.0
CA B:GLY882 4.5 78.0 1.0
C14 B:NTQ1201 4.5 0.5 1.0
CG2 B:VAL889 4.5 78.1 1.0
N B:LYS888 4.6 82.0 1.0
C B:LYS888 4.6 77.9 1.0
C15 B:NTQ1201 4.7 1.0 1.0
CB B:LYS888 4.8 85.1 1.0
C B:GLY884 4.9 0.2 1.0

Reference:

B.B.Hansen, T.H.Jepsen, M.Larsen, R.Sindet, T.Vifian, M.N.Burhardt, J.Larsen, J.G.Seitzberg, M.A.Carnerup, A.Jerre, C.Molck, P.Lovato, S.Rai, V.R.Nasipireddy, A.Ritzen. Fragment-Based Discovery of Pyrazolopyridones As JAK1 Inhibitors with Excellent Subtype Selectivity. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32462873
DOI: 10.1021/ACS.JMEDCHEM.0C00359
Page generated: Sun Dec 13 13:15:41 2020

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