Structure of PDB 4cgf Chain B Binding Site BS02

Receptor Information
>4cgf 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
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQ
Ligand information
Ligand IDUJ6
InChIInChI=1S/C17H13NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-6,11H,7-8H2,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyKPBCEHCDLYYWDE-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1c(C[CH]2C(=O)Nc3ccccc23)ccc4OCOc14
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[C@@H](C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4
CACTVS 3.385OC(=O)c1c(C[C@@H]2C(=O)Nc3ccccc23)ccc4OCOc14
ACDLabs 12.01O=C2Nc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4
FormulaC17 H13 N O5
Name5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920892
PDB chain4cgf Chain B Residue 1219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cgf Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q168 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		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
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Biological Process
External links
PDB RCSB:4cgf, PDBe:4cgf, PDBj:4cgf
PDBsum4cgf
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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