Structure of PDB 7rq0 Chain B Binding Site BS01

Receptor Information
>7rq0 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]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVITGQETAYFLLKLAGRWP
VKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPVIESMNKELKKIIGQVR
DQAEHLKTAVQMAVFIHNKKRKGGYSAGERIVDIIATDI
Ligand information
Ligand ID6I2
InChIInChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53)
InChIKeyPQJUNYNNRHSPEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O
ACDLabs 12.01O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
FormulaC46 H43 N3 O6
Name{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
ChEMBL
DrugBank
ZINC
PDB chain7rq0 Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rq0 HIV integrase-LEDGF interaction screening by fragment linking using off-rate screening
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q95 E96 A98 Y99 T125 A128 A129 A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		Q36 E37 A39 Y40 T66 A69 A70 A103 E104 H105 T108
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:7rq0, PDBe:7rq0, PDBj:7rq0
PDBsum7rq0
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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