Chlorine in PDB 5m7m: 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: 5m7m was solved by A.Wolhkoning, D.Fleury, P.Leonard, 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)	78.53 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.450, 78.890, 78.570, 90.00, 91.87, 90.00
R / Rfree (%)	22.9 / 28.4

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
Nickel	(Ni)	7 atoms
Potassium	(K)	1 atom
Zinc	(Zn)	4 atoms
Iodine	(I)	1 atom

The binding sites of Chlorine atom in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity (pdb code 5m7m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity, PDB code: 5m7m:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl909 b:24.8 occ:1.00 CZ A:ARG439 3.4 20.3 1.0 NE A:ARG439 3.6 19.8 1.0 NH2 A:ARG439 3.6 21.1 1.0 NH1 A:ARG439 3.7 19.6 1.0 C6 A:MAN905 3.8 48.4 1.0 C4 A:MAN905 4.1 45.3 1.0 NH2 A:ARG440 4.2 11.5 1.0 CD A:ARG439 4.2 18.4 1.0 O4 A:MAN905 4.4 45.0 1.0 CG A:ARG439 4.5 17.4 1.0 ND2 A:ASN438 4.5 14.7 1.0 O A:HOH1017 4.6 5.7 1.0 C5 A:MAN905 4.6 46.4 1.0 OD1 A:ASN438 4.7 14.8 1.0 O2 A:MAN905 4.7 41.8 1.0 OD2 A:ASP235 4.7 19.7 1.0 CD A:ARG440 4.7 12.8 1.0 O6 A:MAN905 4.8 49.1 1.0 C3 A:MAN906 4.8 37.5 1.0 CG A:ASN438 4.9 14.7 1.0 CZ A:ARG440 4.9 11.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl913 b:29.8 occ:1.00 NH2 A:ARG536 3.6 49.5 1.0 N A:TYR497 3.7 22.1 1.0 CG A:LYS496 4.0 18.7 1.0 CZ A:ARG536 4.1 49.9 1.0 CB A:LYS496 4.1 19.0 1.0 CA A:LYS496 4.2 19.2 1.0 CB A:TYR497 4.2 25.5 1.0 OE2 A:GLU151 4.2 38.0 1.0 NH1 A:ARG536 4.3 50.5 1.0 C A:LYS496 4.4 20.6 1.0 CD A:LYS496 4.5 18.3 1.0 CA A:TYR497 4.5 23.6 1.0 OG1 A:THR499 4.7 25.1 1.0 O A:TYR497 4.7 22.5 1.0 CG A:ARG536 4.9 42.7 1.0 NE A:ARG536 5.0 47.2 1.0

A.Joncour, N.Desroy, C.Housseman, X.Bock, N.Bienvenu, L.Cherel, V.Labeguere, C.Peixoto, D.Annoot, L.Lepissier, J.Heiermann, W.J.Hengeveld, G.Pilzak, A.Monjardet, E.Wakselman, V.Roncoroni, S.Le Tallec, R.Galien, C.David, N.Vandervoort, T.Christophe, K.Conrath, M.Jans, A.Wohlkonig, S.Soror, J.Steyaert, R.Touitou, D.Fleury, L.Vercheval, P.Mollat, N.Triballeau, E.Van Der Aar, R.Brys, B.Heckmann. Discovery, Structure-Activity Relationship, and Binding Mode of An Imidazo[1,2-A]Pyridine Series of Autotaxin Inhibitors. J. Med. Chem. V. 60 7371 2017.
ISSN: ISSN 1520-4804
PubMed: 28731719
DOI: 10.1021/ACS.JMEDCHEM.7B00647