7G3D: Crystal Structure of rat Autotaxin in complex with 4-tert-butyl-2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile, i.e. SMILES CC(C)(C)c1cc(Cl)c(C#N)cc1OCC1=NNc2ncccc12 with IC50=0.0201187 microM

PDB ID: 7G3DDownload
MMDB ID: 256678
PDB Deposition Date: 2023/6/5
Updated in MMDB: 2024/12
Experimental Method:
x-ray diffraction
Resolution: 1.88  Å
Source Organism:
Similar Structures:
Biological Unit for 7G3D: monomeric; determined by author and by software (PISA)
Molecular Components in 7G3D
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 (20 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
1
4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile
5
3
SULFATE IONSULFATE ION
6
2
ACETATE IONACETATE ION
7
2
CALCIUM IONCALCIUM ION
8
1
CHLORIDE IONCHLORIDE ION
9
1
ZINC IONZINC ION
10
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