Structure of PDB 4ejl Chain A Binding Site BS01

Receptor Information
>4ejl 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMNLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDIOP
InChIInChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKeyGOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CCC(=O)O
CACTVS 3.341OC(=O)CCc1c[nH]c2ccccc12
FormulaC11 H11 N O2
NameINDOLYLPROPIONIC ACID
ChEMBLCHEMBL207225
DrugBankDB02758
ZINCZINC000000007700
PDB chain4ejl Chain A Residue 106 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ejl Small molecule regulation of protein conformation by binding in the Flap of HIV protease.
Resolution2.445 Å
Binding residue
(original residue number in PDB)		P44 K45 K55 V56
Binding residue
(residue number reindexed from 1)		P44 K45 K55 V56
Annotation score1
Binding affinityMOAD: Kd=7.2uM
PDBbind-CN: -logKd/Ki=5.14,Kd=7.2uM
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:4ejl, PDBe:4ejl, PDBj:4ejl
PDBsum4ejl
PubMed23540839
UniProtP12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)

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