Structure of PDB 8ixs Chain A Binding Site BS01

Receptor Information

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

APKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVV
GGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGV
IDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNR
LLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIY
AAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLG
GYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPC

Ligand information

• Ligand ID: T6I
• InChI: InChI=1S/C23H26FNO3/c1-14-7-9-17(10-8-14)21(15(2)23(27)28)25-22(26)20(24)19-12-11-16-5-3-4-6-18(16)13-19/h7-13,15,20-21H,3-6H2,1-2H3,(H,25,26)(H,27,28)/t15-,20+,21+/m1/s1
• InChIKey: MQNFGUOKPYSZBX-NQERJWCQSA-N
• SMILES:
  CACTVS 3.385: C[C@H]([C@H](NC(=O)[C@@H](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
  CACTVS 3.385: C[CH]([CH](NC(=O)[CH](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)C(c2ccc3c(c2)CCCC3)F
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc3c(c2)CCCC3)F
• Formula: C23 H26 F N O3
• Name: (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
• ChEMBL: CHEMBL5284493
• PDB chain: 8ixs Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ixs Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): R415 G462 R483 S508 G509 Y525 Q530 S555 A556 Y572
• Binding residue (residue number reindexed from 1): R95 G142 R163 S188 G189 Y205 Q210 S235 A236 Y252
• Annotation score: 1

External links

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