PDB Entry (6dtw) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6dtw | Resolution: 2.74 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31281023 | DOI: 10.1016/j.bmcl.2019.06.047 | |
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: 435.456 | Depth: 34.5575 |
Hydrophobicity: 0.723485 | Drug Score: 0.0550228 |
Pocket Similarity: Calculate |
Ligand |
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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 |
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