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Chlorine 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:

Fluorine (F) 1 atom
Magnesium (Mg) 1 atom
Zinc (Zn) 2 atoms
Iodine (I) 1 atom
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Novel Imidazo[1,2-A]Pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity, PDB code: 5mhp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5mhp

Go back to Chlorine Binding Sites List in 5mhp
Chlorine binding site 1 out of 3 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:Cl914

b:32.3
occ:1.00
 N A:LEU789 3.4 33.6 1.0
CG A:ARG844 3.9 41.0 1.0
CA A:PRO788 3.9 37.7 1.0
O A:GLU848 4.1 33.3 1.0
CB A:PRO788 4.2 38.1 1.0
C A:PRO788 4.2 35.7 1.0
CB A:LEU789 4.3 32.2 1.0
NE A:ARG844 4.3 42.6 1.0
CA A:LEU789 4.3 32.4 1.0
O A:LEU789 4.4 30.0 1.0
CG A:LEU789 4.4 32.8 1.0
CB A:LEU852 4.4 29.8 1.0
CD1 A:LEU852 4.5 30.4 1.0
CB A:ARG844 4.5 40.1 1.0
CD2 A:LEU852 4.5 30.0 1.0
CD A:ARG844 4.5 42.5 1.0
C A:GLU848 4.6 34.3 1.0
CG A:LEU852 4.7 30.3 1.0
CB A:GLU848 4.7 38.9 1.0
CD1 A:ILE849 4.7 34.0 1.0
C A:LEU789 4.8 29.5 1.0
CD1 A:LEU789 5.0 32.8 1.0

Chlorine binding site 2 out of 3 in 5mhp

Go back to Chlorine Binding Sites List in 5mhp
Chlorine binding site 2 out of 3 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:Cl915

b:39.7
occ:1.00
 O A:HOH1040 3.1 37.2 1.0
OD1 A:ASP783 3.2 54.7 1.0
N A:ASP783 3.7 47.0 1.0
CG A:ASP783 3.7 53.3 1.0
N A:ALA782 3.7 40.0 1.0
CA A:SER637 3.8 39.0 1.0
CB A:SER637 4.0 39.0 1.0
CG2 A:THR635 4.0 34.4 1.0
CB A:ALA782 4.1 41.1 1.0
CB A:PRO781 4.1 37.3 1.0
CB A:ASP783 4.1 52.0 1.0
CA A:GLY730 4.2 31.5 1.0
CA A:ALA782 4.3 41.2 1.0
O A:ASN729 4.4 30.4 1.0
O A:VAL636 4.4 34.2 1.0
OD2 A:ASP783 4.4 54.7 1.0
C A:ALA782 4.4 43.2 1.0
N A:SER637 4.4 37.2 1.0
C A:PRO781 4.5 37.8 1.0
CA A:ASP783 4.5 49.1 1.0
CA A:PRO781 4.7 37.7 1.0
C A:VAL636 4.7 36.0 1.0
N A:LYS638 4.8 41.4 1.0
C A:GLY730 4.8 30.8 1.0
C A:SER637 4.8 38.9 1.0

Chlorine binding site 3 out of 3 in 5mhp

Go back to Chlorine Binding Sites List in 5mhp
Chlorine binding site 3 out of 3 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 3 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:Cl916

b:45.2
occ:1.00
 C A:ARG163 3.8 45.8 1.0
N A:PRO164 3.9 43.2 1.0
CD A:PRO164 3.9 42.3 1.0
CA A:ARG163 3.9 49.1 1.0
CB A:CYS157 4.0 50.7 1.0
SG A:CYS157 4.0 53.6 1.0
O A:PHE161 4.0 56.1 1.0
N A:ARG163 4.1 51.1 1.0
O A:ARG163 4.3 44.2 1.0
CB A:ALA155 4.3 46.7 1.0
C A:VAL162 4.4 53.2 1.0
CB A:PHE161 4.6 53.7 1.0
C A:PHE161 4.6 54.0 1.0
O A:VAL162 4.6 53.7 1.0
CA A:PRO164 4.7 41.9 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: Fri Jul 26 12:43:21 2024

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