PDB Entry (6twa)

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Visualizer: MichelaNGLo

PDB ID: 6twa Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32045236 DOI: 10.1021/acs.jmedchem.9b01611
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: 1601.22 Depth: 28.4254
Hydrophobicity: 0.667396 Drug Score: 0.982174
Pocket Similarity: Calculate
Ligand
Ligand Name:   [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
HET ID:   O02 PubChem:   145925613
DrugBank:   - ChEMBL:   -
Canonical SMILES:   NNc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(CP(=O)(O)O)O
Standard InChI:   InChI=1S/C11H19N7O9P2/c12-8-5-9(16-11(15-8)17-13)18(2-14-5)10-7(20)6(19)4(27-10)1-26-29(24,25)3-28(21,22)23/h2,4,6-7,10,19-20H,1,3,13H2,(H,24,25)(H2,21,22,23)(H3,12,15,16,17)/t4-,6-,7-,10-/m1/s1
Molecular Formula:   C11H19N7O9P2 Mol. Weight:   455.25757 Heavy Atoms:   29
Charge:   0 Is Chiral:   True logP:   -0.995
HBD:   8 HBA:   16 TPSA:   281.04
#Bonds:   35 #Rotatable Bonds:   7 Shape Complexity:   0.54545456
Stereocomplexity:   0.45454547 Ligand Type:   Small Molecule
Binding Affinity
-