Structure of PDB 8cbv Chain B Binding Site BS01

Receptor Information
>8cbv Chain B (length=144) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKL
AGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFSQGVIESMNKELKKI
IGQVRDQAEHLKTAVQMAVFIHNKKRKGGYSAGERIVDIIATDI
Ligand information
Ligand IDU5S
InChIInChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1
InChIKeyTZYJXTQEMZMKAV-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5
CACTVS 3.385Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5
FormulaC25 H27 F O4
Name(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8cbv Chain B Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cbv Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		A108 E109 H110 T113 M117
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:8cbv, PDBe:8cbv, PDBj:8cbv
PDBsum8cbv
PubMed37310224
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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