7G3T: Crystal Structure of rat Autotaxin in complex with (2S)-6-chloro-2-[[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile, i.e. SMILES C1c2cc(cc(C#N)c2C[C@H]1Nc1ncc(cn1)C(=O)N1C2(COC2)CC1)Cl with IC50=0.007

PDB ID: 7G3TDownload
MMDB ID: 256694
PDB Deposition Date: 2023/6/5
Updated in MMDB: 2024/12
Experimental Method:
x-ray diffraction
Resolution: 1.33  Å
Source Organism:
Similar Structures:
Biological Unit for 7G3T: monomeric; determined by author and by software (PISA)
Molecular Components in 7G3T
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
(2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile(2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
5
1
ZINC IONZINC ION
6
1
SODIUM IONSODIUM ION
7
2
CALCIUM IONCALCIUM ION
8
1
POTASSIUM IONPOTASSIUM ION
9
3
ACETATE IONACETATE 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