Structure of PDB 7uoq Chain A Binding Site BS01

Receptor Information
>7uoq Chain A (length=140) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGGVIESMNKELKKIIGQ
VRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDI
Ligand information
Ligand IDO20
InChIInChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
InChIKeyKETKYQCQNXUIQX-XIFFEERXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C)Cl
CACTVS 3.385Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([CH](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5
CACTVS 3.385Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5
OpenEye OEToolkits 2.0.7Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)Cl
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(cnc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl
FormulaC36 H46 Cl N3 O3
Name(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
ChEMBLCHEMBL5177043
DrugBank
ZINC
PDB chain7uoq 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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PDB7uoq Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Resolution1.8867 Å
Binding residue
(original residue number in PDB)		Q95 T124 K127 A128
Binding residue
(residue number reindexed from 1)		Q39 T68 K71 A72
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:7uoq, PDBe:7uoq, PDBj:7uoq
PDBsum7uoq
PubMed35707159
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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