7G6E: Crystal Structure of rat Autotaxin in complex with 4-[(7-benzyl-9-methyl-8-oxopurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide, i.e. SMILES N1(c2c(N(C1=O)Cc1ccccc1)cnc(n2)Nc1ccc(C(=O)NC2CCN(CC2)C)cc1)C with IC50=0.0611585 microM

PDB ID: 7G6EDownload
MMDB ID: 256787
PDB Deposition Date: 2023/6/5
Updated in MMDB: 2024/12
Experimental Method:
x-ray diffraction
Resolution: 1.79  Å
Source Organism:
Similar Structures:
Biological Unit for 7G6E: monomeric; determined by author and by software (PISA)
Molecular Components in 7G6E
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 (17 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-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
5
1
POTASSIUM IONPOTASSIUM ION
6
1
ACETATE IONACETATE ION
7
1
CHLORIDE IONCHLORIDE ION
8
2
CALCIUM IONCALCIUM ION
9
1
ZINC IONZINC ION
10
1
SODIUM IONSODIUM ION
11
1
2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one
* 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