Structure of PDB 3upj Chain A Binding Site BS01

Receptor Information
>3upj Chain A (length=99) Species: 11709 (Human immunodeficiency virus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGI
GGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL
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 G27 I50
Binding residue
(residue number reindexed from 1)		D25 G27 I50
Annotation score1
Binding affinityMOAD: Ki=0.56uM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
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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