Iodine in PDB 8c7r: Crystal Structure of Rat Autotaxin and Compound Mey-003

All present enzymatic activity of Crystal Structure of Rat Autotaxin and Compound Mey-003:
3.1.4.39;

The structure of Crystal Structure of Rat Autotaxin and Compound Mey-003, PDB code: 8c7r was solved by M.C.Eymery, A.A.Mccarthy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.64 / 2.53
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.529, 61.843, 63.85, 104.01, 98.43, 93.27
R / Rfree (%)	20.5 / 25.4

The structure of Crystal Structure of Rat Autotaxin and Compound Mey-003 also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Iodine atom in the Crystal Structure of Rat Autotaxin and Compound Mey-003 (pdb code 8c7r). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of Rat Autotaxin and Compound Mey-003, PDB code: 8c7r:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Crystal Structure of Rat Autotaxin and Compound Mey-003


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Rat Autotaxin and Compound Mey-003 within 5.0Å range: probe atom residue distance (Å) B Occ A:I905 b:50.2 occ:1.00 NH1 A:ARG391 3.6 27.7 1.0 N A:ASN230 3.6 28.7 1.0 N A:SER231 3.9 37.4 1.0 CG1 A:VAL385 4.0 31.4 1.0 CD2 A:LEU389 4.1 30.6 1.0 CE A:LYS208 4.1 35.6 1.0 CA A:GLY229 4.1 28.4 1.0 CB A:ASN230 4.2 32.5 1.0 C A:GLY229 4.3 34.7 1.0 CD1 A:LEU389 4.3 32.2 1.0 CA A:ASN230 4.3 37.3 1.0 CG A:LYS208 4.3 29.9 1.0 O A:SER231 4.4 34.3 1.0 CG A:LEU389 4.6 29.2 1.0 C A:ASN230 4.6 38.5 1.0 CZ A:ARG391 4.7 28.9 1.0 CD A:LYS208 4.8 36.0 1.0 NH2 A:ARG391 4.9 32.9 1.0 CA A:SER231 4.9 37.6 1.0 CB A:SER231 4.9 41.0 1.0

Iodine binding site 2 out of 4 in the Crystal Structure of Rat Autotaxin and Compound Mey-003


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Rat Autotaxin and Compound Mey-003 within 5.0Å range:

Iodine binding site 3 out of 4 in the Crystal Structure of Rat Autotaxin and Compound Mey-003


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Rat Autotaxin and Compound Mey-003 within 5.0Å range: probe atom residue distance (Å) B Occ A:I907 b:72.5 occ:1.00 O A:HOH1033 3.5 34.7 1.0 CG A:ASP782 3.6 51.0 1.0 N A:ASP782 3.7 39.9 1.0 OD1 A:ASP782 3.8 53.8 1.0 OD2 A:ASP782 3.8 53.7 1.0 N A:ALA781 3.9 36.3 1.0 CA A:SER636 4.0 39.3 1.0 CB A:SER636 4.0 39.5 1.0 CB A:ASP782 4.1 47.7 1.0 CA A:GLY729 4.1 32.2 1.0 CB A:PRO780 4.1 33.3 1.0 CG2 A:THR634 4.2 34.0 1.0 CB A:ALA781 4.2 34.6 1.0 O A:ASN728 4.4 32.8 1.0 CA A:ALA781 4.4 37.3 1.0 C A:ALA781 4.5 40.6 1.0 CA A:ASP782 4.5 44.9 1.0 N A:SER636 4.6 34.9 1.0 C A:PRO780 4.6 36.9 1.0 CA A:PRO780 4.7 35.2 1.0 O A:ILE635 4.8 35.4 1.0 C A:GLY729 4.9 35.0 1.0 C A:ILE635 5.0 34.5 1.0 N A:GLY729 5.0 36.5 1.0

Iodine binding site 4 out of 4 in the Crystal Structure of Rat Autotaxin and Compound Mey-003


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Rat Autotaxin and Compound Mey-003 within 5.0Å range: probe atom residue distance (Å) B Occ A:I908 b:71.1 occ:1.00 N A:LEU788 3.5 34.7 1.0 CA A:PRO787 4.0 33.0 1.0 CG A:ARG843 4.0 35.6 1.0 NE A:ARG843 4.0 42.9 1.0 CB A:LEU851 4.2 28.8 1.0 CD1 A:LEU851 4.2 30.5 1.0 CB A:LEU788 4.2 33.5 1.0 C A:PRO787 4.3 38.6 1.0 CD1 A:ILE848 4.3 33.4 1.0 O A:GLU847 4.3 33.1 1.0 CB A:GLU847 4.3 35.4 1.0 CA A:LEU788 4.4 33.3 1.0 CB A:ARG843 4.4 35.7 1.0 CD2 A:LEU851 4.4 30.9 1.0 O A:LEU788 4.4 33.1 1.0 CB A:PRO787 4.5 31.2 1.0 CG A:LEU788 4.5 33.1 1.0 CD A:ARG843 4.5 37.0 1.0 CG A:LEU851 4.5 28.5 1.0 C A:GLU847 4.5 34.4 1.0 N A:ILE848 4.9 36.6 1.0 C A:LEU788 4.9 33.6 1.0

M.C.Eymery, K.A.Nguyen, S.Basu, J.Hausmann, V.K.T.Nguyen, H.P.Seidel, L.Gutierrez, A.Boumendjel, A.A.Mccarthy. Discovery of Potent Chromone-Based Autotaxin Inhibitors Inspired By Cannabinoids Eur.J.Med.Chem. 2023.
ISSN: ISSN 0223-5234
DOI: 10.1016/J.EJMECH.2023.115944