Structure of PDB 3lpu Chain A Binding Site BS01

Receptor Information
>3lpu 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
AGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPSMNKELKKI
IGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand ID976
InChIInChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyXRPUJSGGRFQZPJ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC[C@@H](c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O
OpenEye OEToolkits 1.7.0CCCC(c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O
CACTVS 3.352CCC[CH](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3
CACTVS 3.352CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3
FormulaC21 H20 Cl N O2
Name(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
ChEMBLCHEMBL1230654
DrugBank
ZINCZINC000058638718
PDB chain3lpu 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]
PDB3lpu Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T125 A128 A129
Binding residue
(residue number reindexed from 1)		T71 A74 A75
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.86,IC50=1.37uM
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:3lpu, PDBe:3lpu, PDBj:3lpu
PDBsum3lpu
PubMed20473303
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]