PDB Entry (4gtz)

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Visualizer: MichelaNGLo

PDB ID: 4gtz Resolution: 3.19 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23027977 DOI: 10.1073/pnas.1208017109
Protein
Protein Name: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Protein Class: HYDROLASE
Uniprot ID/ACC: P06802 (ENPP1_MOUSE) Organism: Mus musculus
Gene Symbol: Enpp1 Gene ID: 18605
Pocket Descriptors
Volume: 95.744 Depth: 13.3062
Hydrophobicity: 0.603448 Drug Score: 0.0914985
Pocket Similarity: Calculate
Ligand
Ligand Name:   CYTIDINE-5'-MONOPHOSPHATE
HET ID:   C5P PubChem:   6131
DrugBank:   DB03403 ChEMBL:   CHEMBL307679
Canonical SMILES:   O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O
Standard InChI:   InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Molecular Formula:   C9H14N3O8P Mol. Weight:   323.19653 Heavy Atoms:   21
Charge:   0 Is Chiral:   True logP:   -1.8648
HBD:   5 HBA:   11 TPSA:   187.17
#Bonds:   26 #Rotatable Bonds:   4 Shape Complexity:   0.5555556
Stereocomplexity:   0.44444445 Ligand Type:   Small Molecule
Binding Affinity
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