Structure of PDB 4cie Chain B Binding Site BS02

Receptor Information
>4cie Chain B (length=146) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRYSAGERIVDIIATDI
Ligand information
Ligand IDY7N
InChIInChI=1S/C24H26N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1
InChIKeyFRMVVXQYUFKPPV-GQEMFKIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
CACTVS 3.385NCCCCCC(=O)N[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
ACDLabs 12.01O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN
FormulaC24 H26 N2 O5
Name5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920886
PDB chain4cie Chain B Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cie Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D167 Q168 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		D111 Q112 E114 H115 T118 M122
Annotation score1
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:4cie, PDBe:4cie, PDBj:4cie
PDBsum4cie
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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