Structure of PDB 4upj Chain B Binding Site BS01

Receptor Information
>4upj 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 IDU04
InChIInChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChIKeyQUQQVMVIWCUYFV-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O
CACTVS 3.341CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC[C@@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O
CACTVS 3.341CC[CH](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
ACDLabs 10.04O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC
FormulaC25 H28 N2 O6
Name({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER;
U097410
ChEMBL
DrugBankDB08664
ZINCZINC000100036952
PDB chain4upj 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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PDB4upj Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 G49 I50
Binding residue
(residue number reindexed from 1)		R8 D25 G27 G49 I50
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4upj, PDBe:4upj, PDBj:4upj
PDBsum4upj
PubMed7658450
UniProtP04584|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)

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