Structure of PDB 4chn Chain A Binding Site BS01

Receptor Information
>4chn Chain A (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 IDONZ
InChIInChI=1S/C10H9NO5/c12-8(13)4-11-10(14)6-2-1-3-7-9(6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)
InChIKeyYDSBLSGGADRARS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c2c(c1)OCO2)C(=O)NCC(=O)O
CACTVS 3.385OC(=O)CNC(=O)c1cccc2OCOc12
ACDLabs 12.01O=C(O)CNC(=O)c1cccc2OCOc12
FormulaC10 H9 N O5
Name2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain4chn Chain A Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4chn Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y83 H185 S195 G197 V201
Binding residue
(residue number reindexed from 1)		Y27 H129 S135 G137 V141
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:4chn, PDBe:4chn, PDBj:4chn
PDBsum4chn
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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