PDB Entry (6dtw)

Download

Visualizer: MichelaNGLo

PDB ID: 6dtw Resolution: 2.74 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31281023 DOI: 10.1016/j.bmcl.2019.06.047
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: 435.456 Depth: 34.5575
Hydrophobicity: 0.723485 Drug Score: 0.0550228
Pocket Similarity: Calculate
Ligand
Ligand Name:   8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
HET ID:   H9Y PubChem:   73292074
DrugBank:   - ChEMBL:   CHEMBL3342978
Canonical SMILES:   N#Cc1cn2c(c1)c(cc(c2)F)Oc1ccc(cc1OCCn1ccc(=O)[nH]c1=O)F
Standard InChI:   InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)
Molecular Formula:   C21H14F2N4O4 Mol. Weight:   424.35706 Heavy Atoms:   31
Charge:   0 Is Chiral:   False logP:   2.81048
HBD:   1 HBA:   7 TPSA:   101.52
#Bonds:   35 #Rotatable Bonds:   6 Shape Complexity:   0.1
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-