PDB Entry (5qtl)

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Visualizer: MichelaNGLo

PDB ID: 5qtl Resolution: 1.73 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
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
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
-