Structure of PDB 8qjs Chain C Binding Site BS01

Receptor Information

>8qjs Chain C (length=148) Species: 9606 (Homo sapiens)

PVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIH
SYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKE
RCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAH

Ligand information

• Ligand ID: VL6
• InChI: InChI=1S/C30H40N4O7S/c1-18(2)27(25-15-26(33-41-25)40-13-12-39-11-10-38-5)30(37)34-16-23(35)14-24(34)29(36)32-19(3)21-6-8-22(9-7-21)28-20(4)31-17-42-28/h6-9,15,17-19,23-24,27,35H,10-14,16H2,1-5H3,(H,32,36)
• InChIKey: NBSZVQIAZCKTLM-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](C)c3ccc(cc3)c4scnc4C
  CACTVS 3.385: COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3)c4scnc4C
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCOCCOC)C(C)C)O
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCOCCOC)C(C)C)O
• Formula: C30 H40 N4 O7 S
• Name: (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
• PDB chain: 8qjs Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qjs PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
• Resolution: 3.191 Å
• Binding residue (original residue number in PDB): N67 R69 W88 F91 Y98 P99 I109 H110 S111 Y112 H115 W117
• Binding residue (residue number reindexed from 1): N7 R9 W28 F31 Y38 P39 I49 H50 S51 Y52 H55 W57
• Annotation score: 1

External links

• PDB: RCSB:8qjs, PDBe:8qjs, PDBj:8qjs
• PDBsum: 8qjs
• PubMed: 38180485
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)