PDB Entry (3smj)

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Visualizer: MichelaNGLo

PDB ID: 3smj Resolution: 1.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22343925 DOI: 10.1038/nbt.2121
Protein
Protein Name: Protein mono-ADP-ribosyltransferase PARP14
Protein Class: TRANSFERASE
Uniprot ID/ACC: Q460N5 (PAR14_HUMAN) Organism: Homo sapiens
Gene Symbol: PARP14 Gene ID: 54625
Pocket Descriptors
Volume: 228.672 Depth: 10.8517
Hydrophobicity: 0.69697 Drug Score: 0.225081
Pocket Similarity: Calculate
Ligand
Ligand Name:   2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
HET ID:   FDR PubChem:   2807595
DrugBank:   - ChEMBL:   CHEMBL1300272
Canonical SMILES:   Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
Standard InChI:   InChI=1S/C10H10N2OS/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13)
Molecular Formula:   C10H10N2OS Mol. Weight:   206.2642 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   1.7817
HBD:   1 HBA:   3 TPSA:   73.99
#Bonds:   17 #Rotatable Bonds:   0 Shape Complexity:   0.4
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
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