Structure of PDB 7lqp Chain A Binding Site BS01

Receptor Information
>7lqp Chain A (length=145) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPESMNKELKKIIGQV
RDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIET
Ligand information
Ligand IDYAV
InChIInChI=1S/C46H40N2O10/c1-29-9-13-39-35(23-29)37(27-43(49)50)41(57-39)15-11-31-5-3-7-33(25-31)45(53)47-17-19-55-21-22-56-20-18-48-46(54)34-8-4-6-32(26-34)12-16-42-38(28-44(51)52)36-24-30(2)10-14-40(36)58-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)
InChIKeyCNJSVQQGSQPFLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O
FormulaC46 H40 N2 O10
Name2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7lqp Chain B Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lqp Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening
Resolution2.07 Å
Binding residue
(original residue number in PDB)		V88 Q95 E96 A98 Y99 A129 E170 H171 K173 T174
Binding residue
(residue number reindexed from 1)		V32 Q39 E40 A42 Y43 A73 E105 H106 K108 T109
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:7lqp, PDBe:7lqp, PDBj:7lqp
PDBsum7lqp
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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