Magnesium 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
Fluorine	(F)	2 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the H-Pdgs Complexed with A 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide Inhibitors, PDB code: 7jr6:
Jump to Magnesium binding site number: 1; 2;

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg203 b:23.4 occ:1.00 O A:HOH376 2.0 26.2 1.0 O B:HOH384 2.0 27.2 1.0 O A:HOH326 2.0 20.1 1.0 O B:HOH325 2.2 18.6 1.0 O A:HOH309 2.2 24.2 1.0 O B:HOH366 2.2 20.5 1.0 OD2 A:ASP96 3.8 26.9 1.0 OD1 A:ASP97 4.0 21.6 1.0 OD2 B:ASP96 4.0 23.1 1.0 OD1 B:ASP97 4.0 22.9 1.0 O B:HOH475 4.1 31.7 1.0 O A:HOH384 4.1 21.2 1.0 O B:HOH382 4.1 21.4 1.0 OD1 A:ASP93 4.2 17.8 1.0 HB3 A:ASP96 4.2 22.9 1.0 OD1 B:ASP93 4.3 19.9 1.0 HB3 B:ASP96 4.3 21.3 1.0 HD12 B:LEU65 4.4 26.4 1.0 HD12 A:LEU65 4.4 26.5 1.0 CG A:ASP93 4.4 22.4 1.0 CG B:ASP93 4.4 24.0 1.0 OD2 B:ASP93 4.5 22.1 1.0 OD2 A:ASP93 4.5 24.1 1.0 HA A:ASP93 4.7 22.4 1.0 CG A:ASP96 4.8 21.7 1.0 HA B:ASP93 4.8 18.1 1.0 HB3 B:ASP93 4.9 17.8 1.0 CB A:ASP96 4.9 19.1 1.0 O A:HOH356 5.0 24.5 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg203 b:52.6 occ:1.00 O B:HOH460 2.2 45.3 1.0 OE2 A:GLU82 3.7 70.2 1.0 O B:HOH402 3.7 39.2 1.0 O B:TYR70 3.7 19.1 1.0 O B:HOH326 3.7 30.3 1.0 HA B:LEU71 4.1 22.8 1.0 CZ B:TYR70 4.2 26.8 1.0 O B:HOH304 4.3 32.3 1.0 OH B:TYR70 4.3 26.8 1.0 CE1 B:TYR70 4.4 27.1 1.0 CE2 B:TYR70 4.4 28.6 1.0 HH B:TYR70 4.5 32.2 1.0 HE1 B:TYR70 4.6 32.5 1.0 O B:HOH316 4.6 33.1 1.0 HE2 B:TYR70 4.7 34.4 1.0 HH B:TYR4 4.7 40.8 1.0 HD23 B:LEU71 4.7 28.6 1.0 C B:TYR70 4.7 18.5 1.0 CD1 B:TYR70 4.8 22.6 1.0 CD2 B:TYR70 4.9 24.2 1.0 HB3 B:LYS73 4.9 26.0 1.0 O B:LEU71 4.9 21.0 1.0 CA B:LEU71 4.9 18.9 1.0 CD A:GLU82 4.9 61.8 1.0 OH B:TYR4 5.0 34.0 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