7G3R: Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)methoxy]benzonitrile, i.e. SMILES O=C1NN=C(CC1)COc1cc(C)c(C#N)cc1C(C)(C)C with IC50=0.0299365 microM

PDB ID: 7G3RDownload
MMDB ID: 256692
PDB Deposition Date: 2023/6/5
Updated in MMDB: 2024/12
Experimental Method:
x-ray diffraction
Resolution: 1.76  Å
Source Organism:
Similar Structures:
Biological Unit for 7G3R: monomeric; determined by author and by software (PISA)
Molecular Components in 7G3R
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 (16 molecules)
1
2
2-acetamido-2-deoxy-beta-D-glucopyranose2-acetamido-2-deoxy-beta-D-glucopyranose
2
1
beta-D-mannopyranosebeta-D-mannopyranose
3
5
alpha-D-mannopyranosealpha-D-mannopyranose
4
2
CALCIUM IONCALCIUM ION
5
1
5-tert-butyl-2-methyl-4-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)methoxy]benzonitrile5-tert-butyl-2-methyl-4-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)methoxy]benzonitrile
6
2
ACETATE IONACETATE ION
7
1
ZINC IONZINC ION
8
2
SODIUM IONSODIUM ION
* 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