Structure of PDB 4cf9 Chain A Binding Site BS04

Receptor Information
>4cf9 Chain A (length=150) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDEE2
InChIInChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)28-11-14(29-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17+/m1/s1
InChIKeyMFTKMGJMWGIHJP-HJKFZPBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(=O)O)O
CACTVS 3.385O[C@H]1Cc2ccccc2\C1=C/c3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O
ACDLabs 12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C4\c3ccccc3CC4O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)O
CACTVS 3.385O[CH]1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
FormulaC22 H20 O7
Name(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920885
PDB chain4cf9 Chain B Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cf9 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q95 E96 Y99 L102 A129
Binding residue
(residue number reindexed from 1)		Q40 E41 Y44 L47 A74
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4cf9, PDBe:4cf9, PDBj:4cf9
PDBsum4cf9
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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