Structure of PDB 7sia Chain B Binding Site BS01

Receptor Information
>7sia Chain B (length=139) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVITGQETAYFLLKLAGRW
PVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPESMNKELKKIIGQVRD
QAEHLKTAVQMAVFIHNKKRGIGGYSAGERIVDIIATDI
Ligand information
Ligand ID9I4
InChIInChI=1S/C46H41N3O7/c1-30-9-13-40-36(23-30)38(27-44(50)51)42(55-40)15-11-32-5-3-7-34(25-32)29-49-21-19-48(20-22-49)18-17-47-46(54)35-8-4-6-33(26-35)12-16-43-39(28-45(52)53)37-24-31(2)10-14-41(37)56-43/h3-10,13-14,23-26H,17-22,27-29H2,1-2H3,(H,47,54)(H,50,51)(H,52,53)
InChIKeyPBDFKGPSHQGUAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)C(=O)NCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(CN4CCN(CCNC(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)CC4)c3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CN4CCN(CC4)CCNC(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O
FormulaC46 H41 N3 O7
Name(2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain7sia Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sia HIV Integrase core domain in complex with inhibitor
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q95 E96 A98 Y99 T125 A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		Q37 E38 A40 Y41 T67 A102 E103 H104 T107
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:7sia, PDBe:7sia, PDBj:7sia
PDBsum7sia
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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