Structure of PDB 4cf8 Chain A Binding Site BS01

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 A Residue 1217 [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)		Q168 A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		Q112 A113 E114 H115 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
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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