Structure of PDB 3bc4 Chain A Binding Site BS01

Receptor Information
>3bc4 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
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
Ligand information
Ligand IDLLG
InChIInChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2
InChIKeyPDCSQCHNOPNJMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCOC(=O)Cc1cccc2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC(=O)OCCN
ACDLabs 10.04O=C(OCCN)Cc2cccc1ccccc12
FormulaC14 H15 N O2
Name2-aminoethyl naphthalen-1-ylacetate
ChEMBL
DrugBankDB08115
ZINCZINC000053683366
PDB chain3bc4 Chain A Residue 2501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bc4 Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Resolution1.82 Å
Binding residue
(original residue number in PDB)		D25 G27 V82
Binding residue
(residue number reindexed from 1)		D25 G27 V82
Annotation score1
Binding affinityMOAD: Ki=4.5uM
PDBbind-CN: -logKd/Ki=5.35,Ki=4.5uM
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:3bc4, PDBe:3bc4, PDBj:3bc4
PDBsum3bc4
PubMed18720485
UniProtP04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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