Structure of PDB 7p5n Chain A Binding Site BS01

Receptor Information

>7p5n Chain A (length=288) Species: 10090 (Mus musculus)

GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDG
HTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEP

Ligand information

• Ligand ID: 5RQ
• InChI: InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23-/m1/s1
• InChIKey: UHBPMQISVQNVGD-AKIFATBCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCC[C@@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
  CACTVS 3.385: CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
  CACTVS 3.385: CCCC[C@@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
  OpenEye OEToolkits 2.0.7: CCCCC1CCCN1C(=O)C2CCCC(C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
• Formula: C28 H37 N3 O3
• Name: 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
• ChEMBL: CHEMBL5199314
• PDB chain: 7p5n Chain A Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7p5n Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): Y334 N382 R415 G462 R483 S508 S555 A556 Y572 F577 S602
• Binding residue (residue number reindexed from 1): Y10 N58 R91 G138 R159 S184 S231 A232 Y248 F253 S278
• Annotation score: 1

External links

• PDB: RCSB:7p5n, PDBe:7p5n, PDBj:7p5n
• PDBsum: 7p5n
• PubMed: 34705450
• UniProt: Q9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)