Structure of PDB 4zy3 Chain B Binding Site BS01

Receptor Information

>4zy3 Chain B (length=285) Species: 10090 (Mus musculus)

GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDG
HTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVT

Ligand information

• Ligand ID: K67
• InChI: InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
• InChIKey: VUIVGOOWLHGDPZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C
  CACTVS 3.385: CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
  ACDLabs 12.01: O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC
• Formula: C29 H30 N2 O7 S2
• Name: N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
• ChEMBL: CHEMBL3948237
• ZINC: ZINC000584905574
• PDB chain: 4zy3 Chain B Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zy3 p62/Sqstm1 promotes malignancy of HCV-positive hepatocellular carcinoma through Nrf2-dependent metabolic reprogramming
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): Y334 S363 R415 S508 G509 Y525 S555 A556 Y572 F577 S602 G603
• Binding residue (residue number reindexed from 1): Y10 S39 R91 S184 G185 Y201 S231 A232 Y248 F253 S278 G279
• Annotation score: 1

External links

• PDB: RCSB:4zy3, PDBe:4zy3, PDBj:4zy3
• PDBsum: 4zy3
• PubMed: 27345495
• UniProt: Q9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)