Structure of PDB 1upj Chain A Binding Site BS01

Receptor Information
>1upj Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDU01
InChIInChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
InChIKeyKGDWLSFLMSFPSU-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O
OpenEye OEToolkits 1.5.0CC(C)C(c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O
CACTVS 3.341CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
ACDLabs 10.04Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C
FormulaC19 H17 Br O3
Name3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE;
PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN
ChEMBL
DrugBankDB08662
ZINCZINC000016051572
PDB chain1upj Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1upj Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		D25 I50 V82
Binding residue
(residue number reindexed from 1)		D25 I50 V82
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.
3.4.23.16: HIV-1 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:1upj, PDBe:1upj, PDBj:1upj
PDBsum1upj
PubMed7658450
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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