PDB Entry (6z9d)

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Visualizer: MichelaNGLo

PDB ID: 6z9d Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32614585 DOI: 10.1021/acs.jmedchem.0c00525
Protein
Protein Name: 5'-nucleotidase
Protein Class: TRANSFERASE
Uniprot ID/ACC: P21589 (5NTD_HUMAN) Organism: Homo sapiens
Gene Symbol: NT5E Gene ID: 4907
Pocket Descriptors
Volume: 1536.77 Depth: 31.6248
Hydrophobicity: 0.641337 Drug Score: 0.724628
Pocket Similarity: Calculate
Ligand
Ligand Name:   [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
HET ID:   QDH PubChem:   130205852
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc2c1nc(Cl)cc2N[C@H](c1ccccc1F)C)CO[P@@](=O)(CP(=O)(O)O)O
Standard InChI:   InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
Molecular Formula:   C20H24ClFN4O9P2 Mol. Weight:   580.8249 Heavy Atoms:   37
Charge:   0 Is Chiral:   True logP:   2.4263
HBD:   6 HBA:   13 TPSA:   216.11
#Bonds:   45 #Rotatable Bonds:   9 Shape Complexity:   0.4
Stereocomplexity:   0.3 Ligand Type:   Small Molecule
Binding Affinity
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