PDB Entry (5qtl) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5qtl | Resolution: 1.73 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: ADP-sugar pyrophosphatase | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: Q9UKK9 (NUDT5_HUMAN) | Organism: Homo sapiens |
Gene Symbol: NUDT5 | Gene ID: 11164 |
Pocket Descriptors | |
Volume: 283.072 | Depth: 20.4696 |
Hydrophobicity: 0.696203 | Drug Score: 0.0282476 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-(trifluoromethyl)pyrimidin-2-amine | ||
HET ID: PW7 | PubChem: 595915 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: Nc1nccc(n1)C(F)(F)F | ||
Standard InChI: InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11) | ||
Molecular Formula: C5H4F3N3 | Mol. Weight: 163.10057 | Heavy Atoms: 11 |
Charge: 0 | Is Chiral: False | logP: 1.6588 |
HBD: 1 | HBA: 3 | TPSA: 51.8 |
#Bonds: 11 | #Rotatable Bonds: 1 | Shape Complexity: 0.2 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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