Structure of PDB 3bgb Chain B Binding Site BS01

Receptor Information
>3bgb Chain B (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 IDLJG
InChIInChI=1S/C24H39N5O4S2/c1-19(2)17-28(34(30,31)23-9-5-21(25)6-10-23)15-13-27-14-16-29(18-20(3)4)35(32,33)24-11-7-22(26)8-12-24/h5-12,19-20,27H,13-18,25-26H2,1-4H3
InChIKeyBMXYVKCLBAGXOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(cc1)N)S(=O)(=O)c2ccc(cc2)N
CACTVS 3.341CC(C)CN(CCNCCN(CC(C)C)[S](=O)(=O)c1ccc(N)cc1)[S](=O)(=O)c2ccc(N)cc2
ACDLabs 10.04O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CCNCCN(CC(C)C)S(=O)(=O)c2ccc(N)cc2
FormulaC24 H39 N5 O4 S2
NameN,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide]
ChEMBLCHEMBL490184
DrugBank
ZINCZINC000040421642
PDB chain3bgb Chain B Residue 2501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bgb Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 V32 G48 G49 I50 P81
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 V32 G48 G49 I50 P81
Annotation score1
Binding affinityMOAD: Ki=0.9uM
PDBbind-CN: -logKd/Ki=6.05,Ki=0.9uM
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:3bgb, PDBe:3bgb, PDBj:3bgb
PDBsum3bgb
PubMed18760609
UniProtP04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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