Structure of PDB 8cql Chain I Binding Site BS01

Receptor Information

>8cql Chain I (length=142) Species: 9606 (Homo sapiens)

VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQ

Ligand information

• Ligand ID: VH3
• InChI: InChI=1S/C28H36F2N4O5S/c1-14(17-10-19(29)18(11-21(17)39-6)22-15(2)31-13-40-22)32-24(36)20-9-16(35)12-34(20)25(37)23(27(3,4)5)33-26(38)28(30)7-8-28/h10-11,13-14,16,20,23,35H,7-9,12H2,1-6H3,(H,32,36)(H,33,38)/t14-,16+,20-,23+/m0/s1
• InChIKey: PWPAOVSRKMPDRI-SKSOZTCFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2cc(c(cc2F)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O)OC
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2cc(c(cc2F)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O)OC
  CACTVS 3.385: COc1cc(c(F)cc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C
  CACTVS 3.385: COc1cc(c(F)cc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C
• Formula: C28 H36 F2 N4 O5 S
• Name: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
• PDB chain: 8cql Chain I Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cql Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
• Resolution: 2.38 Å
• Binding residue (original residue number in PDB): P86 W88 Y98 P99 R107 I109 H110 S111 Y112 H115 W117
• Binding residue (residue number reindexed from 1): P25 W27 Y37 P38 R46 I48 H49 S50 Y51 H54 W56
• Annotation score: 1

External links

• PDB: RCSB:8cql, PDBe:8cql, PDBj:8cql
• PDBsum: 8cql
• PubMed: 37708384
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)