Structure of PDB 4cef Chain B Binding Site BS02

Receptor Information
>4cef Chain B (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 IDD0T
InChIInChI=1S/C29H30N2O7/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/h2-11,13,22H,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKeyRDFKANMJCXGBBA-QFIPXVFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCc1ccccc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
CACTVS 3.385CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.7.6CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
CACTVS 3.385CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.7.6CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
FormulaC29 H30 N2 O7
Name(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098208779
PDB chain4cef 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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PDB4cef Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q168 A169 E170 H171 K173 T174 M178
Binding residue
(residue number reindexed from 1)		Q112 A113 E114 H115 K117 T118 M122
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:4cef, PDBe:4cef, PDBj:4cef
PDBsum4cef
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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