7G71: Crystal Structure of rat Autotaxin in complex with 2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide, i.e. SMILES C(C(=O)NCc1cc(c(cc1)Cl)Cl)N1C(=O)c2c(ccc(c2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 microM

PDB ID: 7G71Download
MMDB ID: 256810
PDB Deposition Date: 2023/6/5
Updated in MMDB: 2024/12
Experimental Method:
x-ray diffraction
Resolution: 1.67  Å
Source Organism:
Similar Structures:
Biological Unit for 7G71: monomeric; determined by author and by software (PISA)
Molecular Components in 7G71
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 (15 molecules)
1
2
2-acetamido-2-deoxy-beta-D-glucopyranose2-acetamido-2-deoxy-beta-D-glucopyranose
2
1
beta-D-mannopyranosebeta-D-mannopyranose
3
6
alpha-D-mannopyranosealpha-D-mannopyranose
4
1
2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
5
1
ZINC IONZINC ION
6
2
CALCIUM IONCALCIUM ION
7
1
POTASSIUM IONPOTASSIUM ION
8
1
CHLORIDE IONCHLORIDE 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