Structure of PDB 3zso Chain A Binding Site BS02

Receptor Information
>3zso Chain A (length=150) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQT
Ligand information
Ligand IDO2N
InChIInChI=1S/C35H34N2O7/c1-4-19-37(21-26-13-18-30-33(44-22-43-30)31(26)35(39)40)20-25-7-5-6-8-29(25)34(38)36-32(23-9-14-27(41-2)15-10-23)24-11-16-28(42-3)17-12-24/h4-18,32H,1,19-22H2,2-3H3,(H,36,38)(H,39,40)
InChIKeyBHZUDEPAXPIUNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)Cc4ccc5c(c4C(=O)O)OCO5
ACDLabs 12.01O=C(NC(c1ccc(OC)cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc5OCOc5c4C(=O)O
FormulaC35 H34 N2 O7
Name5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
ChEMBLCHEMBL3125908
DrugBank
ZINCZINC000098209252
PDB chain3zso Chain B Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zso Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q95 A98 L102 A128 A129 W131
Binding residue
(residue number reindexed from 1)		Q39 A42 L46 A72 A73 W75
Annotation score1
Binding affinityMOAD: Kd=7.6uM
PDBbind-CN: -logKd/Ki=5.12,Kd=7.6uM
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:3zso, PDBe:3zso, PDBj:3zso
PDBsum3zso
PubMed22808106
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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