Structure of PDB 3zt4 Chain A Binding Site BS01

Receptor Information
>3zt4 Chain A (length=151) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDIQ
T
Ligand information
Ligand IDZT2
InChIInChI=1S/C18H12O5/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/h1-7H,8-9H2,(H,20,21)/b13-7+
InChIKeyWRNAEMYUELGDPO-NTUHNPAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)CC(=O)/C2=C/c3ccc4c(c3C(=O)O)OCO4
CACTVS 3.385OC(=O)c1c2OCOc2ccc1\C=C/3C(=O)Cc4ccccc/34
ACDLabs 12.01O=C2C(\c1ccccc1C2)=C\c3ccc4OCOc4c3C(=O)O
CACTVS 3.385OC(=O)c1c2OCOc2ccc1C=C3C(=O)Cc4ccccc34
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(=O)C2=Cc3ccc4c(c3C(=O)O)OCO4
FormulaC18 H12 O5
Name5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000095920890
PDB chain3zt4 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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PDB3zt4 Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design
Resolution2.2 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
Binding affinityMOAD: Kd=1375uM
PDBbind-CN: -logKd/Ki=2.80,Kd=1570uM
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:3zt4, PDBe:3zt4, PDBj:3zt4
PDBsum3zt4
PubMed22808106
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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