Structure of PDB 3bgc Chain A Binding Site BS01

Receptor Information
>3bgc Chain A (length=99) Species: 11682 (Human immunodeficiency virus type 1 (BH5 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDLJH
InChIInChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2
InChIKeyLGNWJMPLPCSVBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N
ACDLabs 10.04O=S(=O)(c1ccc(N)cc1)N(Cc2ccccc2)CCNCCN(Cc3ccccc3)S(=O)(=O)c4ccc(N)cc4
CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
FormulaC30 H35 N5 O4 S2
NameN,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)
ChEMBLCHEMBL519079
DrugBank
ZINCZINC000042878048
PDB chain3bgc 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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PDB3bgc Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G48 I50 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G48 I50 V82 I84
Annotation score1
Binding affinityMOAD: Ki=9.6uM
PDBbind-CN: -logKd/Ki=5.02,Ki=9.6uM
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:3bgc, PDBe:3bgc, PDBj:3bgc
PDBsum3bgc
PubMed18760609
UniProtP04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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