Structure of PDB 8ivg Chain A Binding Site BS01

Receptor Information
>8ivg Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVV
GGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGV
IDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNR
LLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIY
AAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLG
GYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPC
Ligand information
Ligand IDSGO
InChIInChI=1S/C22H25NO3/c1-15-6-9-18(10-7-15)20(14-22(25)26)23-21(24)13-16-8-11-17-4-2-3-5-19(17)12-16/h6-12,20H,2-5,13-14H2,1H3,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKeyIRCYEUOLXYXORC-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(CC(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3
CACTVS 3.385Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@H](CC(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3
FormulaC22 H25 N O3
Name(3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
ChEMBLCHEMBL5286485
DrugBank
ZINCZINC000012886278
PDB chain8ivg Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ivg Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R415 G462 R483 S508 G509 Y525 S555 A556 Y572 F577
Binding residue
(residue number reindexed from 1)		R95 G142 R163 S188 G189 Y205 S235 A236 Y252 F257
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8ivg, PDBe:8ivg, PDBj:8ivg
PDBsum8ivg
PubMed37197451
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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