Structure of PDB 3zun Chain I Binding Site BS01

Receptor Information

>3zun Chain I (length=144) Species: 9606 (Homo sapiens)

VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQER

Ligand information

• Ligand ID: ZUN
• InChI: InChI=1S/C18H22N4O6/c1-11-6-15(28-20-11)8-17(24)21-10-14(23)7-16(21)18(25)19-9-12-2-4-13(5-3-12)22(26)27/h2-6,14,16,23,26-27H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1
• InChIKey: WJYVXCQUWDPFNN-ZBFHGGJFSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)N(O)O)O
  OpenEye OEToolkits 1.9.2: Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)O
  ACDLabs 12.01: O=C(N2C(C(=O)NCc1ccc(N(O)O)cc1)CC(O)C2)Cc3onc(c3)C
  CACTVS 3.385: Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)N(O)O)on1
  CACTVS 3.385: Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)on1
• Formula: C18 H22 N4 O6
• Name: (4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
• PDB chain: 3zun Chain I Residue 1206

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zun Elongin-B, Elongin-C, Von Hippel-Lindau Disease Tumor Suppressor Complex
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): W88 F91 Y98 P99 R107 I109 H110 S111 Y112 H115 W117
• Binding residue (residue number reindexed from 1): W27 F30 Y37 P38 R46 I48 H49 S50 Y51 H54 W56
• Annotation score: 1

External links

• PDB: RCSB:3zun, PDBe:3zun, PDBj:3zun
• PDBsum: 3zun
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)