Zinc in PDB 5mhp: Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity

All present enzymatic activity of Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity:
3.1.4.39;

The structure of Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity, PDB code: 5mhp was solved by D.Fleury, I.Mueller, M.Lamers, N.Triballeau, P.Mollat, L.Vercheval, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.87 / 2.43
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.230, 79.530, 79.740, 90.00, 100.78, 90.00
R / Rfree (%)	20.7 / 24.5

The structure of Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	1 atom
Iodine	(I)	1 atom
Calcium	(Ca)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Zinc atom in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity (pdb code 5mhp). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity, PDB code: 5mhp:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn909 b:32.9 occ:1.00 OD1 A:ASP172 1.8 32.9 1.0 OG1 A:THR210 2.0 29.4 1.0 OD2 A:ASP359 2.0 30.7 1.0 NE2 A:HIS360 2.3 29.0 1.0 CG A:ASP172 2.7 32.9 1.0 OD2 A:ASP172 3.0 32.9 1.0 CB A:THR210 3.0 29.3 1.0 CG A:ASP359 3.0 29.6 1.0 CE1 A:HIS360 3.0 28.1 1.0 CD2 A:HIS360 3.2 28.7 1.0 CG2 A:THR210 3.3 29.8 1.0 OD1 A:ASP359 3.3 28.9 1.0 CA A:THR210 3.5 29.1 1.0 N A:THR210 3.9 29.2 1.0 CB A:ASP172 4.0 33.1 1.0 O3 A:PO4919 4.1 60.0 1.0 OD1 A:ASP312 4.1 30.7 1.0 ND1 A:HIS360 4.1 27.6 1.0 O4 A:PO4919 4.2 57.0 1.0 CG A:HIS360 4.2 27.9 1.0 N A:GLY173 4.2 33.6 1.0 CA A:ASP172 4.3 32.3 1.0 CB A:ASP359 4.3 28.9 1.0 CG A:ASP312 4.4 31.6 1.0 CE1 A:HIS475 4.4 30.2 1.0 NE2 A:HIS475 4.5 30.0 1.0 ZN A:ZN910 4.6 30.1 1.0 C A:ASP172 4.6 32.5 1.0 C A:LYS209 4.7 29.6 1.0 O A:HOH1111 4.8 42.5 1.0 P A:PO4919 4.8 59.7 1.0 C A:THR210 4.9 28.7 1.0 CB A:ASP312 4.9 32.2 1.0 OD2 A:ASP312 4.9 31.0 1.0 CA A:GLY173 5.0 33.7 1.0

Zinc binding site 2 out of 2 in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn910 b:30.1 occ:1.00 O3 A:PO4919 1.9 60.0 1.0 NE2 A:HIS316 2.2 29.1 1.0 OD1 A:ASP312 2.2 30.7 1.0 NE2 A:HIS475 2.3 30.0 1.0 OD2 A:ASP312 2.6 31.0 1.0 O1 A:PO4919 2.7 59.1 1.0 CG A:ASP312 2.7 31.6 1.0 P A:PO4919 2.8 59.7 1.0 CE1 A:HIS316 3.1 29.4 1.0 CD2 A:HIS475 3.1 29.8 1.0 CD2 A:HIS316 3.2 29.4 1.0 CE1 A:HIS475 3.3 30.2 1.0 O4 A:PO4919 3.7 57.0 1.0 O2 A:PO4919 4.0 60.6 1.0 ND1 A:HIS316 4.2 30.1 1.0 CB A:ASP312 4.2 32.2 1.0 CE1 A:HIS360 4.3 28.1 1.0 CG A:HIS475 4.3 29.8 1.0 CG A:HIS316 4.3 30.1 1.0 ND1 A:HIS475 4.4 30.4 1.0 CE A:MET362 4.4 28.0 1.0 NE2 A:HIS360 4.5 29.0 1.0 OD1 A:ASP172 4.6 32.9 1.0 ZN A:ZN909 4.6 32.9 1.0 OG1 A:THR210 4.7 29.4 1.0 O A:ASP312 4.9 34.0 1.0

N.Desroy, C.Housseman, X.Bock, A.Joncour, N.Bienvenu, L.Cherel, V.Labeguere, E.Rondet, C.Peixoto, J.M.Grassot, O.Picolet, D.Annoot, N.Triballeau, A.Monjardet, E.Wakselman, V.Roncoroni, S.Le Tallec, R.Blanque, C.Cottereaux, N.Vandervoort, T.Christophe, P.Mollat, M.Lamers, M.Auberval, B.Hrvacic, J.Ralic, L.Oste, E.Van Der Aar, R.Brys, B.Heckmann. Discovery of 2-[[2-Ethyl-6-[4-[2-(3-Hydroxyazetidin-1-Yl) -2-Oxoethyl]Piperazin-1-Yl]-8-Methylimidazo[1, 2-A]Pyridin-3-Yl]Methylamino]-4-(4-Fluorophenyl) Thiazole-5-Carbonitrile (GLPG1690), A First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation For the Treatment of Idiopathic Pulmonary Fibrosis. J. Med. Chem. V. 60 3580 2017.
ISSN: ISSN 1520-4804
PubMed: 28414242
DOI: 10.1021/ACS.JMEDCHEM.7B00032