Structure of PDB 4cf9 Chain A Binding Site BS01

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 ID5EY
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)29-14(11-28-18)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
InChIKeyXIXYPFWIBKASTA-CKJSUDJYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1Cc2ccccc2C1=Cc3ccc4OC[CH](CCC(O)=O)Oc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)C[C@H](/C2=C/c3ccc4c(c3C(=O)O)O[C@@H](CO4)CCC(=O)O)O
CACTVS 3.385O[C@@H]1Cc2ccccc2\C1=C/c3ccc4OC[C@@H](CCC(O)=O)Oc4c3C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4\c3ccccc3CC4O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OC(CO4)CCC(=O)O)O
FormulaC22 H20 O7
Name(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920887
PDB chain4cf9 Chain A Residue 1214 [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)		E170 H171 K173 T174 M178
Binding residue
(residue number reindexed from 1)		E115 H116 K118 T119 M123
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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