Structure of PDB 3zt3 Chain A Binding Site BS02

Receptor Information
>3zt3 Chain A (length=149) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDZT4
InChIInChI=1S/C18H14O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7,14,19H,8-9H2,(H,20,21)/b13-7+/t14-/m0/s1
InChIKeySLQGUUWKGRSNCG-GUNGLEHYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
CACTVS 3.385O[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)/C=C4\c3ccccc3CC4O
FormulaC18 H14 O5
Name5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000095920888
PDB chain3zt3 Chain B Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zt3 Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q95 A129 W132
Binding residue
(residue number reindexed from 1)		Q39 A73 W76
Annotation score1
Binding affinityMOAD: Kd=1435uM
PDBbind-CN: -logKd/Ki=2.86,Kd=1375uM
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:3zt3, PDBe:3zt3, PDBj:3zt3
PDBsum3zt3
PubMed22808106
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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