Structure of PDB 4chp Chain B Binding Site BS01

Receptor Information
>4chp Chain B (length=149) 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
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDIMV
InChIInChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21)
InChIKeyWSADZPAZSYSTNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2N(c1ccccc1C2)Cc3ccc4OCOc4c3C(=O)O
CACTVS 3.370OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4
FormulaC17 H13 N O5
Name5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBLCHEMBL1738817
DrugBank
ZINCZINC000066156784
PDB chain4chp Chain A Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4chp Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q95 T125 A128 A129 W132
Binding residue
(residue number reindexed from 1)		Q39 T69 A72 A73 W76
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4chp, PDBe:4chp, PDBj:4chp
PDBsum4chp
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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