Structure of PDB 8zh4 Chain A Binding Site BS01

Receptor Information
>8zh4 Chain A (length=141) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPSMNKELKKII
GQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDI
Ligand information
Ligand IDA1L1V
InChIInChI=1S/C22H32O3/c1-14-8-11-22(12-9-14)13-10-16-7-6-15(2)17(18(16)22)19(20(23)24)25-21(3,4)5/h6-7,14,19H,8-13H2,1-5H3,(H,23,24)/t14-,19?,22-
InChIKeyYQKPBBPKXKYAIA-XYFPIFFSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CC[C]2(CC1)CCc3ccc(C)c([CH](OC(C)(C)C)C(O)=O)c23
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1[C@@H](C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C
CACTVS 3.385C[C@@H]1CC[C@@]2(CC1)CCc3ccc(C)c([C@H](OC(C)(C)C)C(O)=O)c23
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1C(C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C
FormulaC22 H32 O3
Name(2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8zh4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8zh4 Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		A107 E108 H109 T112
Annotation score1
External links
PDB RCSB:8zh4, PDBe:8zh4, PDBj:8zh4
PDBsum8zh4
PubMed38942126
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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