PDB Entry (6x47)

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Visualizer: MichelaNGLo

PDB ID: 6x47 Resolution: 2.77 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32643196 DOI: 10.1002/pro.3910
Protein
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
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
-