Structure of PDB 4cf1 Chain A Binding Site BS01

Receptor Information
>4cf1 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 IDIY7
InChIInChI=1S/C27H32N2O7/c28-12-4-3-7-23(30)29-21-14-16-5-1-2-6-19(16)20(21)13-17-8-10-22-26(25(17)27(33)34)35-15-18(36-22)9-11-24(31)32/h1-2,5-6,8,10,18,20-21H,3-4,7,9,11-15,28H2,(H,29,30)(H,31,32)(H,33,34)/t18-,20+,21-/m0/s1
InChIKeyXXPDTTOFZJRAQQ-TYPHKJRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O)NC(=O)CCCCN
CACTVS 3.385NCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
CACTVS 3.385NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCCN
ACDLabs 12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCCN
FormulaC27 H32 N2 O7
Name(2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920902
PDB chain4cf1 Chain A Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cf1 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		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
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Biological Process
External links
PDB RCSB:4cf1, PDBe:4cf1, PDBj:4cf1
PDBsum4cf1
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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