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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 5mhp:

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

Magnesium (Mg) 1 atom
Zinc (Zn) 2 atoms
Iodine (I) 1 atom
Calcium (Ca) 1 atom
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was determined in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity, PDB code: 5mhp:

Fluorine binding site 1 out of 1 in 5mhp

Go back to Fluorine Binding Sites List in 5mhp
Fluorine binding site 1 out of 1 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 Fluorine with other atoms in the F 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:F920

b:38.5
occ:1.00
FBO A:7NB920 0.0 38.5 1.0
CBL A:7NB920 1.4 38.0 1.0
CBK A:7NB920 2.4 36.9 1.0
CBM A:7NB920 2.4 37.9 1.0
CG2 A:ILE168 3.5 32.7 1.0
CBJ A:7NB920 3.7 35.9 1.0
CBN A:7NB920 3.7 37.2 1.0
CD1 A:ILE168 4.0 33.2 1.0
CE2 A:PHE274 4.1 38.9 1.0
CBH A:7NB920 4.1 36.4 1.0
CB A:ILE168 4.2 32.9 1.0
CB A:LEU217 4.4 33.6 1.0
CD2 A:PHE274 4.5 39.4 1.0
CG1 A:ILE168 4.6 32.8 1.0
N A:ALA218 4.8 28.4 1.0
C A:LEU217 4.8 30.0 1.0
O A:LEU214 5.0 26.2 1.0
CE A:MET513 5.0 34.5 1.0
CA A:ALA218 5.0 27.2 1.0

Reference:

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
Page generated: Sun Dec 13 12:28:01 2020

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