Structure of PDB 3upj Chain B Binding Site BS01

Receptor Information
>3upj Chain B (length=97) Species: 11709 (Human immunodeficiency virus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGG
FINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL
Ligand information
Ligand IDU03
InChIInChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1
InChIKeyCCPGCKQLIHGSCJ-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2Oc1cc(OC)ccc1C(O)=C2C(c3ccccc3)CC
CACTVS 3.341CC[CH](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2=O
OpenEye OEToolkits 1.5.0CCC(c1ccccc1)C2=C(c3ccc(cc3OC2=O)OC)O
CACTVS 3.341CC[C@@H](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2=O
FormulaC19 H18 O4
Name4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
ChEMBL
DrugBankDB08663
ZINCZINC000100036950
PDB chain3upj Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3upj Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D25 I50 I84
Binding residue
(residue number reindexed from 1)		D23 I48 I82
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D23 T24 G25
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.47: HIV-2 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3upj, PDBe:3upj, PDBj:3upj
PDBsum3upj
PubMed7658450
UniProtP04584|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)

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