Magnesium in PDB 7jr8: 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: 7jr8 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)	32.55 / 1.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.082, 93.489, 47.913, 90, 105.52, 90
R / Rfree (%)	11.5 / 14.3

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

Chlorine	(Cl)	1 atom
Sodium	(Na)	3 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 7jr8). 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: 7jr8:
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 B:Mg204 b:5.7 occ:1.00 O A:HOH336 2.0 12.6 1.0 O A:HOH362 2.0 7.6 1.0 O B:HOH368 2.1 7.5 1.0 O A:HOH372 2.1 6.2 0.7 O B:HOH353 2.1 5.6 0.3 O B:HOH353 2.1 6.9 0.7 O B:HOH495 2.1 14.4 1.0 O A:HOH372 2.1 4.0 0.3 OD1 A:ASP97 4.0 7.1 1.0 OD2 B:ASP96 4.0 10.3 1.0 OD2 A:ASP96 4.0 9.6 1.0 NA B:NA207 4.0 36.8 1.0 OD1 B:ASP97 4.1 7.2 1.0 O B:HOH327 4.1 6.6 1.0 O A:HOH419 4.1 7.1 1.0 OD1 B:ASP93 4.1 5.2 1.0 OD1 A:ASP93 4.2 4.9 1.0 CG B:ASP93 4.3 4.3 1.0 HB3 B:ASP96 4.3 6.1 1.0 HB3 A:ASP96 4.3 6.0 1.0 CG A:ASP93 4.4 4.3 1.0 HD12 B:LEU65 4.4 9.7 1.0 OD2 B:ASP93 4.4 6.0 1.0 HD12 A:LEU65 4.5 10.7 1.0 O A:HOH411 4.5 38.8 1.0 OD2 A:ASP93 4.6 5.3 1.0 HA B:ASP93 4.6 4.6 1.0 HB3 B:ASP93 4.7 4.3 1.0 HB3 A:ASP93 4.7 4.8 1.0 CG B:ASP96 4.8 6.4 1.0 HA A:ASP93 4.8 4.6 1.0 O B:HOH422 4.8 15.4 1.0 O A:HOH429 4.9 6.5 0.7 O A:HOH447 5.0 9.4 0.4 CB B:ASP93 5.0 3.5 1.0 CG A:ASP96 5.0 6.3 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:Mg205 b:11.9 occ:1.00 OD1 B:ASN80 2.3 12.1 1.0 O B:ALA78 2.3 8.4 1.0 O B:ASP76 2.4 6.9 1.0 O B:HOH395 2.4 14.9 1.0 O B:HOH340 2.4 6.7 0.8 O B:HOH340 2.6 3.2 0.2 O B:HOH499 2.8 23.7 1.0 C B:ASP76 3.2 6.6 1.0 O B:HOH302 3.3 32.8 1.0 HA B:ASP76 3.3 9.3 1.0 CG B:ASN80 3.3 11.2 1.0 C B:ALA78 3.5 6.9 1.0 HG B:SER145 3.6 12.1 1.0 HA B:ASN80 3.7 11.7 1.0 CA B:ASP76 3.8 7.7 1.0 HD21 B:ASN80 3.8 14.1 1.0 HG22 B:THR147 3.8 5.5 1.0 O B:HOH440 4.0 12.6 1.0 ND2 B:ASN80 4.0 11.8 1.0 N B:ASN80 4.0 8.7 1.0 N B:ALA78 4.0 5.3 1.0 H B:ALA78 4.0 6.3 1.0 C B:GLY79 4.1 8.2 1.0 OG B:SER145 4.1 10.1 1.0 N B:LEU77 4.2 6.2 1.0 HA2 B:GLY79 4.2 8.1 1.0 O B:THR75 4.2 6.8 1.0 CA B:ASN80 4.2 9.7 1.0 H B:ASN80 4.2 10.5 1.0 C B:LEU77 4.3 5.1 1.0 O B:VAL146 4.3 5.4 1.0 HB3 B:ASP76 4.4 11.1 1.0 HA B:LEU77 4.4 6.6 1.0 CB B:ASN80 4.4 10.8 1.0 CA B:ALA78 4.4 6.1 1.0 O B:GLY79 4.4 8.6 1.0 CA B:GLY79 4.5 6.8 1.0 N B:GLY79 4.5 7.8 1.0 HB3 B:ALA78 4.5 7.7 1.0 CA B:LEU77 4.5 5.5 1.0 O B:HOH446 4.6 8.3 1.0 O B:HOH450 4.6 26.7 1.0 CB B:ASP76 4.7 9.2 1.0 CG2 B:THR147 4.8 4.6 1.0 HD22 B:ASN80 4.8 14.1 1.0 H B:LEU77 4.9 7.5 1.0 O B:LEU77 4.9 5.3 1.0 N B:ASP76 4.9 7.8 1.0 HG23 B:THR147 4.9 5.5 1.0 HB3 B:ASN80 5.0 13.0 1.0 HB2 B:ASN80 5.0 13.0 1.0 C B:THR75 5.0 7.0 1.0 HA B:THR147 5.0 5.0 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