Structure of PDB 4cf8 Chain A Binding Site BS02

Receptor Information
>4cf8 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 IDV7H
InChIInChI=1S/C28H28N2O7/c31-24(32)13-11-21-17-36-26-23(37-21)12-10-20(25(26)28(34)35)16-29-15-19-8-4-5-9-22(19)27(33)30-14-18-6-2-1-3-7-18/h1-10,12,21,29H,11,13-17H2,(H,30,33)(H,31,32)(H,34,35)/t21-/m0/s1
InChIKeyXIYPVINZCFCPIP-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
ACDLabs 12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNCc4ccccc4C(=O)NCc3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385OC(=O)CC[C@H]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O
FormulaC28 H28 N2 O7
Name(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098209521
PDB chain4cf8 Chain B Residue 1218 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cf8 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Q95 E96 Y99 A129
Binding residue
(residue number reindexed from 1)		Q39 E40 Y43 A73
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:4cf8, PDBe:4cf8, PDBj:4cf8
PDBsum4cf8
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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