Structure of PDB 4cjs Chain B Binding Site BS01

Receptor Information
>4cjs Chain B (length=148) 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
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ
Ligand information
Ligand IDL0Y
InChIInChI=1S/C26H32N2O5/c1-28(17-20-11-12-22-24(23(20)26(30)31)33-14-13-32-22)16-19-9-5-6-10-21(19)25(29)27-15-1-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,27,29)(H,30,31)
InChIKeyXSHGFHPQUOIBPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O
ACDLabs 12.01O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OCCOc3c4C(=O)O
OpenEye OEToolkits 1.7.6CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4
FormulaC26 H32 N2 O5
Name6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain4cjs 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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PDB4cjs Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q168 A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		Q112 A113 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:4cjs, PDBe:4cjs, PDBj:4cjs
PDBsum4cjs
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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