Fluorine in PDB 7jr6: H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors

All present enzymatic activity of H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors:
2.5.1.18; 5.3.99.2;

The structure of H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors, PDB code: 7jr6 was solved by R.T.Nolte, D.O.Somers, R.T.Gampe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.57 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.872, 67.997, 69.096, 90, 96.83, 90
R / Rfree (%)	17.6 / 22.3

The structure of H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Fluorine atom in the H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors (pdb code 7jr6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors, PDB code: 7jr6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:44.9 occ:1.00 F56 A:VH4202 0.0 44.9 1.0 C55 A:VH4202 1.4 43.5 1.0 C57 A:VH4202 2.3 43.0 1.0 C53 A:VH4202 2.3 43.4 1.0 H58 A:VH4202 2.6 51.3 1.0 H54 A:VH4202 2.6 51.9 1.0 HH11 A:ARG14 2.7 49.4 1.0 HB2 A:MET99 2.9 28.8 1.0 HG A:SER100 2.9 32.2 1.0 HA A:SER100 3.0 36.8 1.0 HE A:ARG14 3.1 43.3 1.0 NH1 A:ARG14 3.1 41.1 1.0 HB3 A:MET99 3.2 28.8 1.0 OG A:SER100 3.2 26.8 1.0 N A:SER100 3.3 26.0 1.0 CB A:MET99 3.4 24.0 1.0 C A:MET99 3.4 23.7 1.0 NE A:ARG14 3.5 36.0 1.0 CA A:SER100 3.5 30.6 1.0 CZ A:ARG14 3.6 33.1 1.0 HE1 A:TRP104 3.6 38.2 1.0 C48 A:VH4202 3.6 42.3 1.0 C51 A:VH4202 3.6 42.4 1.0 H A:SER100 3.6 31.2 1.0 O A:HOH328 3.6 28.2 1.0 HH12 A:ARG14 3.6 49.4 1.0 O A:MET99 3.7 25.2 1.0 OD1 A:ASP96 3.9 21.4 1.0 HG2 A:ARG14 3.9 31.6 1.0 CB A:SER100 4.0 29.7 1.0 CA A:MET99 4.1 26.9 1.0 C49 A:VH4202 4.1 41.8 1.0 O A:ASP96 4.2 22.3 1.0 NE1 A:TRP104 4.3 31.8 1.0 H38 A:VH4202 4.3 53.1 1.0 H52 A:VH4202 4.5 50.6 1.0 HA A:ASP96 4.5 28.0 1.0 HG3 A:ARG14 4.5 31.6 1.0 CG A:ARG14 4.5 26.2 1.0 HB3 A:SER100 4.5 35.6 1.0 CD A:ARG14 4.6 27.7 1.0 CG A:ASP96 4.6 21.7 1.0 NH2 A:ARG14 4.6 39.3 1.0 HB2 A:SER100 4.7 35.6 1.0 O A:HOH371 4.7 28.1 1.0 HG3 A:MET99 4.7 28.9 1.0 CG A:MET99 4.7 24.1 1.0 HA A:MET99 4.7 32.3 1.0 N47 A:VH4202 4.8 42.8 1.0 H37 A:VH4202 4.8 53.1 1.0 HH A:TYR152 4.8 26.0 1.0 OD2 A:ASP96 4.9 26.9 1.0 C A:SER100 4.9 30.1 1.0 HZ2 A:TRP104 4.9 39.4 1.0 HH22 A:ARG14 4.9 47.2 1.0 C36 A:VH4202 5.0 44.4 1.0 HD1 A:TRP104 5.0 43.9 1.0 CD1 A:TRP104 5.0 36.5 1.0

Fluorine binding site 2 out of 2 in the H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:38.7 occ:1.00 F56 B:VH4202 0.0 38.7 1.0 C55 B:VH4202 1.4 40.0 1.0 C53 B:VH4202 2.3 37.2 1.0 C57 B:VH4202 2.3 38.0 1.0 HH21 B:ARG14 2.4 52.8 1.0 H54 B:VH4202 2.6 44.4 1.0 H58 B:VH4202 2.6 45.4 1.0 NH2 B:ARG14 2.8 44.0 1.0 HE B:ARG14 2.9 45.9 1.0 HA B:SER100 2.9 26.7 1.0 HG B:SER100 3.0 36.3 1.0 HB3 B:MET99 3.1 22.2 1.0 HB2 B:MET99 3.1 22.2 1.0 CZ B:ARG14 3.2 38.8 1.0 NE B:ARG14 3.2 38.2 1.0 HH22 B:ARG14 3.2 52.8 1.0 OG B:SER100 3.3 30.2 1.0 N B:SER100 3.3 19.4 1.0 C B:MET99 3.4 27.3 1.0 CA B:SER100 3.5 22.2 1.0 CB B:MET99 3.5 18.4 1.0 HE1 B:TRP104 3.5 36.5 1.0 O B:MET99 3.6 22.1 1.0 C51 B:VH4202 3.6 37.0 1.0 C48 B:VH4202 3.6 37.8 1.0 H B:SER100 3.7 23.1 1.0 O B:HOH324 3.7 31.6 1.0 HG2 B:ARG14 3.9 36.2 1.0 CB B:SER100 4.0 26.9 1.0 C49 B:VH4202 4.1 37.3 1.0 CA B:MET99 4.1 23.4 1.0 NE1 B:TRP104 4.2 30.4 1.0 HG3 B:ARG14 4.2 36.2 1.0 NH1 B:ARG14 4.2 39.1 1.0 OD1 B:ASP96 4.3 19.7 1.0 CD B:ARG14 4.4 33.2 1.0 CG B:ARG14 4.4 30.2 1.0 O B:ASP96 4.4 20.9 1.0 H38 B:VH4202 4.4 49.5 1.0 H52 B:VH4202 4.5 44.1 1.0 HH12 B:ARG14 4.5 47.0 1.0 HB3 B:SER100 4.6 32.4 1.0 HB2 B:SER100 4.7 32.4 1.0 HD1 B:TRP104 4.7 33.4 1.0 HH11 B:ARG14 4.7 47.0 1.0 HA B:MET99 4.7 28.2 1.0 HA B:ASP96 4.8 22.2 1.0 HG3 B:MET99 4.8 24.1 1.0 N47 B:VH4202 4.8 40.0 1.0 H37 B:VH4202 4.8 49.5 1.0 CD1 B:TRP104 4.8 28.1 1.0 O B:HOH403 4.8 29.9 1.0 CG B:MET99 4.8 20.1 1.0 HH B:TYR152 4.8 23.4 1.0 HD2 B:ARG14 4.8 39.9 1.0 C B:SER100 4.9 23.8 1.0 CG B:ASP96 4.9 22.4 1.0 O B:HOH400 5.0 28.6 1.0

D.N.Deaton, E.Diaz, Y.Do, R.T.Gampe, J.H.Guss, A.P.Hancock, H.Hobbs, S.T.Hodgson, J.Holt, M.R.Jeune, K.M.Kahler, H.F.Kramer, J.Le, P.N.Mortenson, C.Musetti, R.T.Nolte, L.A.Orband-Miller, G.E.Peckham, K.G.Petrov, B.L.Pietrak, C.Poole, D.J.Price, G.Saxty, C.A.Schulte, A.Shillings, T.L.Smalley Jr., D.O.Somers, E.L.Stewart, J.D.Stuart, S.A.Thomson. A Knowledge-Based, Structural-Aided Discovery of A Novel Class of 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide H-Pgds Inhibitors. Bioorg.Med.Chem.Lett. 28113 2021.
ISSN: ESSN 1464-3405
PubMed: 33991628
DOI: 10.1016/J.BMCL.2021.128113