PDB Entry (6x4b)

Download

Visualizer: MichelaNGLo

PDB ID: 6x4b Resolution: 2.5 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: 798.464 Depth: 39.504
Hydrophobicity: 0.71789 Drug Score: 0.555768
Pocket Similarity: Calculate
Ligand
Ligand Name:   7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile
HET ID:   UMY PubChem:   129907943
DrugBank:   - ChEMBL:   CHEMBL3967150
Canonical SMILES:   N#Cc1ccc2c(c1)c(C)c(cc2F)Oc1ccccc1OCCn1ccc(=O)[nH]c1=O
Standard InChI:   InChI=1S/C24H18FN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)
Molecular Formula:   C24H18FN3O4 Mol. Weight:   431.41583 Heavy Atoms:   32
Charge:   0 Is Chiral:   False logP:   3.88028
HBD:   1 HBA:   6 TPSA:   97.11
#Bonds:   36 #Rotatable Bonds:   6 Shape Complexity:   0.13043478
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-