Structure of PDB 7xm5 Chain A Binding Site BS01

Receptor Information

>7xm5 Chain A (length=281) Species: 9606 (Homo sapiens)

VGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGL
LYAVGGRNNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAV
GGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGF
DGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQ
DQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFL
DSVECYDPDTDTWSEVTRMTSGRSGVGVAVT

Ligand information

• Ligand ID: GCI
• InChI: InChI=1S/C34H38N6O9S2/c1-48-25-8-12-27(13-9-25)51(46,47)40(23-33(36)42)31-15-14-30(28-4-2-3-5-29(28)31)39(22-32(35)41)50(44,45)26-10-6-24(7-11-26)37-34(43)16-17-38-18-20-49-21-19-38/h2-15H,16-23H2,1H3,(H2,35,41)(H2,36,42)(H,37,43)
• InChIKey: LPZLKTRPPNJXSS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCOCC4)cc3)c5ccccc25
  OpenEye OEToolkits 2.0.7: COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCOCC5
• Formula: C34 H38 N6 O9 S2
• Name: N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide
• ChEMBL: CHEMBL5186985
• PDB chain: 7xm5 Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7xm5 Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): Y334 R336 R380 N414 R415 R483 S508 Y525 S555 A556 F577 S602
• Binding residue (residue number reindexed from 1): Y11 R13 R57 N86 R87 R155 S180 Y197 S227 A228 F249 S274
• Annotation score: 1

External links

• PDB: RCSB:7xm5, PDBe:7xm5, PDBj:7xm5
• PDBsum: 7xm5
• UniProt: Q14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)