Fluorine in PDB 4d0x: Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors

All present enzymatic activity of Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors:
2.7.10.2;

The structure of Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors, PDB code: 4d0x was solved by G.Canevari, M.Fasolini, J.Bertrand, M.G.Brasca, M.Nesi, N.Avanzi, D.Ballinari, T.Bandiera, S.Bindi, D.Carenzi, D.Casero, L.Ceriani, M.Ciomei, A.Cirla, M.Colombo, S.Cribioli, C.Cristiani, F.Della Vedova, G.Fachin, E.R.Felder, A.Galvani, A.Isacchi, D.Mirizzi, I.Motto, A.Panzeri, E.Pesenti, P.Vianello, P.Gnocchi, D.Donati, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.68 / 1.82
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.070, 101.760, 67.710, 90.00, 90.00, 90.00
R / Rfree (%)	16.334 / 21.868

The structure of Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors (pdb code 4d0x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors, PDB code: 4d0x:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F2132 b:30.9 occ:1.00 F22 A:9532132 0.0 30.9 1.0 C19 A:9532132 1.3 27.5 1.0 F21 A:9532132 2.0 29.5 1.0 F20 A:9532132 2.2 31.1 1.0 C18 A:9532132 2.3 21.5 1.0 C17 A:9532132 2.7 18.4 1.0 O A:GLY856 3.3 29.1 1.0 C A:GLY856 3.3 30.5 1.0 CA A:LYS857 3.3 32.3 1.0 N A:LYS857 3.4 29.9 1.0 N A:GLY858 3.4 34.3 1.0 CA A:SER862 3.5 26.6 1.0 O A:GLY861 3.5 29.0 1.0 C A:LYS857 3.5 37.4 1.0 C23 A:9532132 3.6 24.0 1.0 N A:VAL863 3.7 21.6 1.0 CG2 A:VAL863 3.8 18.9 1.0 C A:SER862 3.8 25.5 1.0 C A:GLY861 3.9 29.7 1.0 N A:SER862 4.1 23.9 1.0 C16 A:9532132 4.1 19.4 1.0 CA A:GLY856 4.1 30.8 1.0 CA A:GLY858 4.3 40.2 1.0 O A:LYS857 4.3 38.3 1.0 CB A:VAL863 4.4 19.2 1.0 CB A:SER862 4.6 31.4 1.0 CA A:VAL863 4.7 20.5 1.0 O A:SER862 4.7 23.8 1.0 C24 A:9532132 4.7 20.8 1.0 CB A:LYS857 4.8 42.7 1.0 N14 A:9532132 4.8 18.3 1.0 C25 A:9532132 4.9 22.9 1.0 N A:GLY856 4.9 26.3 1.0 C15 A:9532132 5.0 19.8 1.0

Fluorine binding site 2 out of 3 in the Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F2132 b:29.5 occ:1.00 F21 A:9532132 0.0 29.5 1.0 C19 A:9532132 1.3 27.5 1.0 F22 A:9532132 2.0 30.9 1.0 F20 A:9532132 2.2 31.1 1.0 C18 A:9532132 2.3 21.5 1.0 C23 A:9532132 3.0 24.0 1.0 C17 A:9532132 3.2 18.4 1.0 CG2 A:VAL863 3.7 18.9 1.0 CE A:LYS882 3.7 18.8 1.0 O A:GLY861 3.9 29.0 1.0 C A:GLY861 4.0 29.7 1.0 NZ A:LYS882 4.0 17.1 1.0 OD1 A:ASP994 4.0 18.8 1.0 CD A:LYS882 4.1 16.5 1.0 O A:HOH3048 4.2 40.7 1.0 C24 A:9532132 4.2 20.8 1.0 N A:SER862 4.2 23.9 1.0 CA A:SER862 4.2 26.6 1.0 O A:HOH3047 4.3 30.5 1.0 C A:SER862 4.3 25.5 1.0 C16 A:9532132 4.4 19.4 1.0 N A:GLY858 4.4 34.3 1.0 CA A:GLY861 4.5 31.9 1.0 N A:VAL863 4.5 21.6 1.0 CG A:LYS882 4.6 18.0 1.0 C25 A:9532132 4.7 22.9 1.0 O A:SER862 4.7 23.8 1.0 CA A:GLY858 4.8 40.2 1.0 O A:HOH3137 4.8 27.0 1.0 CG A:ASP994 4.9 16.4 1.0 CB A:VAL863 4.9 19.2 1.0

Fluorine binding site 3 out of 3 in the Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F2132 b:31.1 occ:1.00 F20 A:9532132 0.0 31.1 1.0 C19 A:9532132 1.3 27.5 1.0 F21 A:9532132 2.2 29.5 1.0 F22 A:9532132 2.2 30.9 1.0 C18 A:9532132 2.3 21.5 1.0 C23 A:9532132 2.8 24.0 1.0 N A:GLY858 3.0 34.3 1.0 CA A:GLY858 3.0 40.2 1.0 C17 A:9532132 3.5 18.4 1.0 C A:LYS857 3.5 37.4 1.0 O A:GLY861 4.0 29.0 1.0 O A:LYS857 4.0 38.3 1.0 C24 A:9532132 4.1 20.8 1.0 CA A:LYS857 4.2 32.3 1.0 C A:GLY858 4.2 41.5 1.0 O A:HOH3132 4.3 43.7 1.0 O A:HOH3047 4.3 30.5 1.0 N A:LYS857 4.6 29.9 1.0 C16 A:9532132 4.6 19.4 1.0 O A:HOH3048 4.6 40.7 1.0 C A:GLY861 4.6 29.7 1.0 C25 A:9532132 4.8 22.9 1.0 N A:ASN859 4.8 41.5 1.0 O A:GLY858 5.0 41.6 1.0

M.G.Brasca, M.Nesi, N.Avanzi, D.Ballinari, T.Bandiera, J.Bertrand, S.Bindi, G.Canevari, D.Carenzi, D.Casero, L.Ceriani, M.Ciomei, A.Cirla, M.Colombo, S.Cribioli, C.Cristiani, F.Della Vedova, G.Fachin, M.Fasolini, E.R.Felder, A.Galvani, A.Isacchi, D.Mirizzi, I.Motto, A.Panzeri, E.Pesenti, P.Vianello, P.Gnocchi, D.Donati. Pyrrole-3-Carboxamides As Potent and Selective JAK2 Inhibitors. Bioorg.Med.Chem. V. 22 4998 2014.
ISSN: ISSN 0968-0896
PubMed: 25009002
DOI: 10.1016/J.BMC.2014.06.025