PDB Entry (5r5e)

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PDB ID: 5r5e Resolution: 1.58 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
Protein Name: Uridine diphosphate glucose pyrophosphatase NUDT22
Protein Class: HYDROLASE
Uniprot ID/ACC: Q9BRQ3 (NUD22_HUMAN) Organism: Homo sapiens
Gene Symbol: NUDT22 Gene ID: 84304
Pocket Descriptors
Volume: 1295.55 Depth: 24.8966
Hydrophobicity: 0.665468 Drug Score: 0.757719
Pocket Similarity: Calculate
Ligand
Ligand Name:   ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
HET ID:   GV1 PubChem:   1076193
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CN(c1ncnc2c1c(C)c(s2)C)C
Standard InChI:   InChI=1S/C10H13N3S/c1-6-7(2)14-10-8(6)9(13(3)4)11-5-12-10/h5H,1-4H3
Molecular Formula:   C10H13N3S Mol. Weight:   207.29532 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   2.3741
HBD:   0 HBA:   4 TPSA:   57.26
#Bonds:   15 #Rotatable Bonds:   1 Shape Complexity:   0.4
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-