Structure of PDB 8p0f Chain A Binding Site BS01

Receptor Information

>8p0f Chain A (length=146) Species: 9606 (Homo sapiens)

VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIA

Ligand information

• Ligand ID: WBN
• InChI: InChI=1S/C22H22N4O3S/c1-14-20(30-13-25-14)16-7-5-15(6-8-16)11-24-21(28)18-10-17(27)12-26(22(18)29)19-4-2-3-9-23-19/h2-9,13,17-18,27H,10-12H2,1H3,(H,24,28)/t17-,18-/m1/s1
• InChIKey: LCYOGYSKPSKGLU-QZTJIDSGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@H]3C[C@H](CN(C3=O)c4ccccn4)O
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN(C3=O)c4ccccn4)O
  CACTVS 3.385: Cc1ncsc1c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN(C3=O)c4ccccn4)cc2
  CACTVS 3.385: Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN(C3=O)c4ccccn4)cc2
• Formula: C22 H22 N4 O3 S
• Name: (3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide
• PDB chain: 8p0f Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p0f Drugit: Crowd-sourcing molecular design of non-peptidic VHL binders
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): F76 P86 W88 F91 Y98 P99 I109 H110 S111 H115
• Binding residue (residue number reindexed from 1): F15 P25 W27 F30 Y37 P38 I48 H49 S50 H54
• Annotation score: 1

External links

• PDB: RCSB:8p0f, PDBe:8p0f, PDBj:8p0f
• PDBsum: 8p0f
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)