Structure of PDB 6zf5 Chain A Binding Site BS01

Receptor Information

>6zf5 Chain A (length=289) Species: 10090 (Mus musculus)

VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGL
LYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDG
HIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLY
AVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAG
GYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYD
GHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEP

Ligand information

• Ligand ID: QH8
• InChI: InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32)
• InChIKey: BRCQFIYBTBPQSU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
  CACTVS 3.385: CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
• Formula: C25 H27 N3 O6 S
• Name: 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
• ChEMBL: CHEMBL4872361
• PDB chain: 6zf5 Chain A Residue 718

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zf5 Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
• Resolution: 1.29 Å
• Binding residue (original residue number in PDB): Y334 S363 R380 R415 R483 S508 G509 Y572 F577 S602 G603
• Binding residue (residue number reindexed from 1): Y11 S40 R57 R92 R160 S185 G186 Y249 F254 S279 G280
• Annotation score: 1

External links

• PDB: RCSB:6zf5, PDBe:6zf5, PDBj:6zf5
• PDBsum: 6zf5
• PubMed: 33818106
• UniProt: Q9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)