Structure of PDB 3lpt Chain A Binding Site BS01

Receptor Information
>3lpt Chain A (length=144) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKL
AGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNESMNKELKKI
IGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand ID723
InChIInChI=1S/C17H12ClNO3/c18-11-6-7-14-12(8-11)16(10-4-2-1-3-5-10)13(9-15(20)21)17(22)19-14/h1-8H,9H2,(H,19,22)(H,20,21)
InChIKeySHDUUQWYFNJIAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2=C(C(=O)Nc3c2cc(cc3)Cl)CC(=O)O
CACTVS 3.352OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
FormulaC17 H12 Cl N O3
Name(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
ChEMBLCHEMBL1230532
DrugBank
ZINCZINC000009008355
PDB chain3lpt Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3lpt Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T124 T125 A128 A129
Binding residue
(residue number reindexed from 1)		T70 T71 A74 A75
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.91,IC50=12.2uM
Enzymatic activity
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:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lpt, PDBe:3lpt, PDBj:3lpt
PDBsum3lpt
PubMed20473303
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]