Structure of PDB 4b9k Chain I Binding Site BS01

Receptor Information

>4b9k Chain I (length=147) Species: 9606 (Homo sapiens)

VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAH

Ligand information

• Ligand ID: TG0
• InChI: InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1
• InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
• SMILES:
  CACTVS 3.385: Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)c4cccc(N)c4C)cc2
  OpenEye OEToolkits 1.9.2: Cc1c(cccc1N)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O
  ACDLabs 12.01: O=C(c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4
  OpenEye OEToolkits 1.9.2: Cc1c(cccc1N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O
  CACTVS 3.385: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4cccc(N)c4C)cc2
• Formula: C24 H26 N4 O3 S
• Name: (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
• ChEMBL: CHEMBL3260851
• ZINC: ZINC000098209448
• PDB chain: 4b9k Chain I Residue 1210

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4b9k Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1 Alpha
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): F76 P86 W88 F91 Y98 P99 R107 I109 H110 S111 H115 W117
• Binding residue (residue number reindexed from 1): F15 P25 W27 F30 Y37 P38 R46 I48 H49 S50 H54 W56
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.67uM
  BindingDB: IC50=900nM

External links

• PDB: RCSB:4b9k, PDBe:4b9k, PDBj:4b9k
• PDBsum: 4b9k
• PubMed: 23065727
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)