PDB Entry (6x47) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6x47 | Resolution: 2.77 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32643196 | DOI: 10.1002/pro.3910 | |
Protein |
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Protein Name: Gag-Pol polyprotein | |
Protein Class: VIRAL PROTEIN | |
Uniprot ID/ACC: P03366 (POL_HV1B1) | Organism: Human immunodeficiency virus type 1 group M subtype B |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 758.4 | Depth: 40.007 |
Hydrophobicity: 0.740586 | Drug Score: 0.672613 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile | ||
HET ID: 7AX | PubChem: 123132913 | |
DrugBank: - | ChEMBL: CHEMBL3983638 | |
Canonical SMILES: N#Cc1ccc2c(c1)cc(cc2)Oc1ccccc1OCCn1ccc(=O)[nH]c1=O | ||
Standard InChI: InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28) | ||
Molecular Formula: C23H17N3O4 | Mol. Weight: 399.39877 | Heavy Atoms: 30 |
Charge: 0 | Is Chiral: False | logP: 3.43278 |
HBD: 1 | HBA: 6 | TPSA: 97.11 |
#Bonds: 34 | #Rotatable Bonds: 6 | Shape Complexity: 0.09090909 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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