Structure of PDB 4cer Chain B Binding Site BS01

Receptor Information
>4cer 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 IDVL4
InChIInChI=1S/C27H32N2O7/c1-29(14-18-7-2-3-8-21(18)26(32)28-13-17-5-4-6-17)15-19-9-11-22-25(24(19)27(33)34)35-16-20(36-22)10-12-23(30)31/h2-3,7-9,11,17,20H,4-6,10,12-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1
InChIKeyLOEPUEZHCDNOEG-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
ACDLabs 12.01O=C(NCC1CCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.9.2CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
CACTVS 3.385CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
FormulaC27 H32 N2 O7
Name(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921395
PDB chain4cer Chain A 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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PDB4cer Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q95 E96 Y99 A128
Binding residue
(residue number reindexed from 1)		Q39 E40 Y43 A72
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:4cer, PDBe:4cer, PDBj:4cer
PDBsum4cer
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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