Structure of PDB 8xgk Chain A Binding Site BS01

Receptor Information

>8xgk Chain A (length=291) Species: 9606 (Homo sapiens)

PKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVG
GLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVI
DGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRL
LYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYA
AGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGG
YDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEP

Ligand information

• Ligand ID: A1LVB
• InChI: InChI=1S/C24H26ClFN2O4/c1-14-5-6-17(11-19(14)32-13-24(3,4)12-27)21(15(2)23(30)31)28-22(29)20(26)16-7-9-18(25)10-8-16/h5-11,15,20-21H,13H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: GXGNPULBKHMWLA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1OCC(C)(C)C#N)C(C(C)C(=O)O)NC(=O)C(c2ccc(cc2)Cl)F
  CACTVS 3.385: C[CH]([CH](NC(=O)[CH](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1OCC(C)(C)C#N)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc(cc2)Cl)F
• Formula: C24 H26 Cl F N2 O4
• Name: (2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid
• PDB chain: 8xgk Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8xgk Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors.
• Resolution: 1.32 Å
• Binding residue (original residue number in PDB): R415 G462 R483 S508 G509 Y525 S555 A556 Y572 F577 S602 G603
• Binding residue (residue number reindexed from 1): R94 G141 R162 S187 G188 Y204 S234 A235 Y251 F256 S281 G282
• Annotation score: 1

External links

• PDB: RCSB:8xgk, PDBe:8xgk, PDBj:8xgk
• PDBsum: 8xgk
• PubMed: 38408347
• UniProt: Q14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)