Structure of PDB 5oia Chain A Binding Site BS01

Receptor Information
>5oia Chain A (length=131) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSAAVKAACWWAGIKQMNKELKKIIGQVRDQAEHL
KTAVQMAVFIHNKKRKYSAGERIVDIIATDI
Ligand information
Ligand ID9VK
InChIInChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1
InChIKeyYOZFKGIRMQRLJD-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C
OpenEye OEToolkits 2.0.6Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O
CACTVS 3.385Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
FormulaC24 H31 N O3 S
Name(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5oia Chain A Residue 303 [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]
PDB5oia Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		A97 E98 H99 T102
Annotation score1
Binding affinityMOAD: ic50=0.17uM
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:5oia, PDBe:5oia, PDBj:5oia
PDBsum5oia
PubMed29507092
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]