Structure of PDB 7t9o Chain A Binding Site BS01

Receptor Information
>7t9o Chain A (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]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIESMNKELKKIIGQVR
DQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDI
Ligand information
Ligand IDGEI
InChIInChI=1S/C34H43FN2O4/c1-22-28(25-10-14-27(15-11-25)40-21-16-24-8-12-26(35)13-9-24)30(37-19-17-34(6,7)18-20-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-21H2,1-7H3,(H,38,39)/t31-/m0/s1
InChIKeyLISBHANFFRGXOI-HKBQPEDESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)C)C(C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F
CACTVS 3.385Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F
CACTVS 3.385Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[CH](OC(C)(C)C)C(O)=O
ACDLabs 12.01Fc1ccc(cc1)CCOc1ccc(cc1)c1c(c(c(C)nc1C)C(OC(C)(C)C)C(=O)O)N1CCC(C)(C)CC1
FormulaC34 H43 F N2 O4
Name(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
ChEMBLCHEMBL5093378
DrugBank
ZINC
PDB chain7t9o Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t9o Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q95 T125 K127 A128
Binding residue
(residue number reindexed from 1)		Q39 T69 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:7t9o, PDBe:7t9o, PDBj:7t9o
PDBsum7t9o
PubMed35235334
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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