Structure of PDB 5upj Chain B Binding Site BS01

Receptor Information
>5upj Chain B (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 IDUIN
InChIInChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
InChIKeyUXCLJNSXDNCIIT-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O
ACDLabs 10.04O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3
OpenEye OEToolkits 1.5.0CCC(c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
OpenEye OEToolkits 1.5.0CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
CACTVS 3.341CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O
FormulaC20 H24 O3
Name5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
ChEMBL
DrugBankDB08686
ZINCZINC000013741431
PDB chain5upj Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5upj Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D25 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G48 I50
Annotation score1
Binding affinityMOAD: Ki=75nM
PDBbind-CN: -logKd/Ki=7.12,Ki=75nM
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:5upj, PDBe:5upj, PDBj:5upj
PDBsum5upj
PubMed7783120
UniProtP04584|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)

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