Structure of PDB 4ceq Chain A Binding Site BS02

Receptor Information
>4ceq 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 IDQCH
InChIInChI=1S/C29H36N2O7/c1-31(16-20-9-5-6-10-23(20)28(34)30-15-19-7-3-2-4-8-19)17-21-11-13-24-27(26(21)29(35)36)37-18-22(38-24)12-14-25(32)33/h5-6,9-11,13,19,22H,2-4,7-8,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKeyALUOBRJTVMRLRL-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
CACTVS 3.385CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
CACTVS 3.385CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
ACDLabs 12.01O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.9.2CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
FormulaC29 H36 N2 O7
Name(2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098209332
PDB chain4ceq Chain B Residue 1215 [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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PDB4ceq Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 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:4ceq, PDBe:4ceq, PDBj:4ceq
PDBsum4ceq
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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