PDB Entry (6x4e)

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Visualizer: MichelaNGLo

PDB ID: 6x4e Resolution: 2.6 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: 683.328 Depth: 39.0208
Hydrophobicity: 0.729858 Drug Score: 0.418716
Pocket Similarity: Calculate
Ligand
Ligand Name:   methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate
HET ID:   UMV PubChem:   146676965
DrugBank:   - ChEMBL:   -
Canonical SMILES:   COC(=O)Cc1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(c2c1ccc(c2)C#N)C
Standard InChI:   InChI=1S/C27H23N3O6/c1-17-21-13-18(16-28)7-8-20(21)19(15-26(32)34-2)14-24(17)36-23-6-4-3-5-22(23)35-12-11-30-10-9-25(31)29-27(30)33/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31,33)
Molecular Formula:   C27H23N3O6 Mol. Weight:   485.488 Heavy Atoms:   36
Charge:   0 Is Chiral:   False logP:   3.45668
HBD:   1 HBA:   8 TPSA:   123.41
#Bonds:   40 #Rotatable Bonds:   9 Shape Complexity:   0.1923077
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-