Structure of PDB 4b95 Chain C Binding Site BS01

Receptor Information

>4b95 Chain C (length=134) Species: 9606 (Homo sapiens)

VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPIFANITLPVYTLKERCLQVVRSL
VKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQ

Ligand information

• Ligand ID: UCK
• InChI: InChI=1S/C19H18Cl2N2O3/c20-13-7-5-12(6-8-13)10-22-18(25)17-9-14(24)11-23(17)19(26)15-3-1-2-4-16(15)21/h1-8,14,17,24H,9-11H2,(H,22,25)/t14-,17+/m1/s1
• InChIKey: POSPLUDREYFAQC-PBHICJAKSA-N
• SMILES:
  CACTVS 3.385: O[CH]1C[CH](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3
  OpenEye OEToolkits 1.9.2: c1ccc(c(c1)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)Cl)O)Cl
  OpenEye OEToolkits 1.9.2: c1ccc(c(c1)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)Cl)O)Cl
  ACDLabs 12.01: O=C(c1ccccc1Cl)N3C(C(=O)NCc2ccc(Cl)cc2)CC(O)C3
  CACTVS 3.385: O[C@@H]1C[C@H](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3
• Formula: C19 H18 Cl2 N2 O3
• Name: (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
• ZINC: ZINC000095920807
• PDB chain: 4b95 Chain C Residue 1206

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4b95 Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1Alpha
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): W88 F91 Y98 P99 R107 I109 H110 Y112 H115 W117
• Binding residue (residue number reindexed from 1): W27 F30 Y37 P38 R46 I48 H49 Y51 H54 W56
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.28,IC50=52uM

External links

• PDB: RCSB:4b95, PDBe:4b95, PDBj:4b95
• PDBsum: 4b95
• PubMed: 23065727
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)