7G3U: Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]imidazol-2-yl]methoxy]benzonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C(N1C)C1=NOC(=C1)C1COC1)Cl)C#N with IC50=0.0167757 microM

PDB ID: 7G3UDownload
MMDB ID: 256695
PDB Deposition Date: 2023/6/5
Updated in MMDB: 2024/12
Experimental Method:
x-ray diffraction
Resolution: 1.75  Å
Source Organism:
Similar Structures:
Biological Unit for 7G3U: monomeric; determined by author and by software (PISA)
Molecular Components in 7G3U
Label Count Molecule
Protein (1 molecule)
1
Isoform 2 of Ectonucleotide Pyrophosphatase/phosphodiesterase Family Member 2
(Gene symbol: Enpp2)
Molecule annotation
Chemicals and Non-standard biopolymers (18 molecules)
1
2
2-acetamido-2-deoxy-beta-D-glucopyranose2-acetamido-2-deoxy-beta-D-glucopyranose
2
6
alpha-D-mannopyranosealpha-D-mannopyranose
3
1
ZINC IONZINC ION
4
1
SODIUM IONSODIUM ION
5
2
CALCIUM IONCALCIUM ION
6
1
POTASSIUM IONPOTASSIUM ION
7
1
CHLORIDE IONCHLORIDE ION
8
2
ACETATE IONACETATE ION
9
1
SULFATE IONSULFATE ION
10
1
5-tert-butyl-2-chloro-4-({(5M)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1H-imidazol-2-yl}methoxy)benzonitrile5-tert-butyl-2-chloro-4-({(5M)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1H-imidazol-2-yl}methoxy)benzonitrile
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303