Structure of PDB 8ivr Chain A Binding Site BS01

Receptor Information

>8ivr Chain A (length=293) Species: 9606 (Homo sapiens)

APKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVV
GGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGV
IDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNR
LLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIY
AAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLG
GYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPC

Ligand information

• Ligand ID: SIU
• InChI: InChI=1S/C23H27NO3/c1-15-7-10-19(11-8-15)22(16(2)23(26)27)24-21(25)14-17-9-12-18-5-3-4-6-20(18)13-17/h7-13,16,22H,3-6,14H2,1-2H3,(H,24,25)(H,26,27)/t16-,22+/m1/s1
• InChIKey: HBAMGJXBHJDNHV-ZHRRBRCNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3
  CACTVS 3.385: C[C@H]([C@H](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
  CACTVS 3.385: C[CH]([CH](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3
• Formula: C23 H27 N O3
• Name: (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
• ChEMBL: CHEMBL5284304
• PDB chain: 8ivr Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ivr Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): R415 I461 G462 R483 S508 G509 Y525 S555 A556 Y572 F577
• Binding residue (residue number reindexed from 1): R95 I141 G142 R163 S188 G189 Y205 S235 A236 Y252 F257
• Annotation score: 1

External links

• PDB: RCSB:8ivr, PDBe:8ivr, PDBj:8ivr
• PDBsum: 8ivr
• PubMed: 37197451
• UniProt: Q14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)