PDB Entry (3dds) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3dds | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19138846 | DOI: 10.1016/j.bmcl.2008.12.085 | |
Protein |
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Protein Name: Glycogen phosphorylase, liver form | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: P06737 (PYGL_HUMAN) | Organism: Homo sapiens |
Gene Symbol: PYGL | Gene ID: 5836 |
Pocket Descriptors | |
Volume: 59.328 | Depth: 13.4823 |
Hydrophobicity: 0.710843 | Drug Score: 0.115158 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: CAFFEINE | ||
HET ID: CFF | PubChem: 2519 | |
DrugBank: DB00201 | ChEMBL: CHEMBL113 | |
Canonical SMILES: Cn1cnc2c1c(=O)n(C)c(=O)n2C | ||
Standard InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 | ||
Molecular Formula: C8H10N4O2 | Mol. Weight: 194.1906 | Heavy Atoms: 14 |
Charge: 0 | Is Chiral: False | logP: -1.0293 |
HBD: 0 | HBA: 6 | TPSA: 61.82 |
#Bonds: 15 | #Rotatable Bonds: 0 | Shape Complexity: 0.375 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
BindingDB | IC50 : 648000 nM |