Structure of PDB 4cee Chain A Binding Site BS02

Receptor Information
>4cee Chain A (length=149) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDB0T
InChIInChI=1S/C26H32N2O7/c1-4-16(2)27-25(31)20-8-6-5-7-17(20)13-28(3)14-18-9-11-21-24(23(18)26(32)33)34-15-19(35-21)10-12-22(29)30/h5-9,11,16,19H,4,10,12-15H2,1-3H3,(H,27,31)(H,29,30)(H,32,33)/t16-,19-/m0/s1
InChIKeyAAXSGFNZEOGOMF-LPHOPBHVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c3C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.9.2CCC(C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O
CACTVS 3.385CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O
CACTVS 3.385CC[CH](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
OpenEye OEToolkits 1.9.2CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O
FormulaC26 H32 N2 O7
Name(2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921033
PDB chain4cee Chain B Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cee Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q95 E96 Y99
Binding residue
(residue number reindexed from 1)		Q39 E40 Y43
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
View graph for
Biological Process
External links
PDB RCSB:4cee, PDBe:4cee, PDBj:4cee
PDBsum4cee
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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