Structure of PDB 7t9h Chain B Binding Site BS03

Receptor Information
>7t9h 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]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIGVIESMNKELKKIIG
QVRDQAEHLKTAVQMAVFIHNKKRYSAGERIVDIIATDI
Ligand information
Ligand IDGE7
InChIInChI=1S/C23H25NO3/c1-14-10-12-16(13-11-14)20-17-8-6-7-9-18(17)24-15(2)19(20)21(22(25)26)27-23(3,4)5/h6-13,21H,1-5H3,(H,25,26)/t21-/m0/s1
InChIKeyORZNQMRZCHOXIM-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C
CACTVS 3.385Cc1ccc(cc1)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
FormulaC23 H25 N O3
Name(2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid
ChEMBL
DrugBank
ZINC
PDB chain7t9h Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t9h Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		A106 E107 H108 T111
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:7t9h, PDBe:7t9h, PDBj:7t9h
PDBsum7t9h
PubMed35235334
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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