Structure of PDB 7l1p Chain B Binding Site BS01

Receptor Information
>7l1p Chain B (length=138) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVITGQETAYFLLKLAGRWP
VKTVHTDNGSNFTSTTVKAACEWAGIKQEFGISMNKELKKIIGQVRDQAE
HLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDI
Ligand information
Ligand IDR2A
InChIInChI=1S/C46H39N3O8/c1-29-9-13-39-35(23-29)37(27-43(50)51)41(56-39)15-11-31-5-3-7-33(25-31)45(54)47-17-18-48-19-21-49(22-20-48)46(55)34-8-4-6-32(26-34)12-16-42-38(28-44(52)53)36-24-30(2)10-14-40(36)57-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,54)(H,50,51)(H,52,53)
InChIKeyFKZRCFVPEMPOMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O
ACDLabs 12.01c2(oc1ccc(cc1c2CC(O)=O)C)C#Cc7cc(C(N6CCN(CCNC(=O)c5cc(C#Cc4c(CC(O)=O)c3cc(C)ccc3o4)ccc5)CC6)=O)ccc7
CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c(CC(O)=O)c2c1
FormulaC46 H39 N3 O8
Name(2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain7l1p 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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PDB7l1p HIV Integrase core domain in complex with inhibitor
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q95 E96 A98 Y99 T125 A128 A129 A169 H171 K173 T174
Binding residue
(residue number reindexed from 1)		Q36 E37 A39 Y40 T66 A69 A70 A99 H101 K103 T104
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7l1p, PDBe:7l1p, PDBj:7l1p
PDBsum7l1p
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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