Structure of PDB 8cqk Chain F Binding Site BS01

Receptor Information

>8cqk Chain F (length=142) Species: 9606 (Homo sapiens)

VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQ

Ligand information

• Ligand ID: VYQ
• InChI: InChI=1S/C28H37FN4O4S/c1-15-11-18(22-17(3)30-14-38-22)7-8-20(15)16(2)31-24(35)21-12-19(34)13-33(21)25(36)23(27(4,5)6)32-26(37)28(29)9-10-28/h7-8,11,14,16,19,21,23,34H,9-10,12-13H2,1-6H3,(H,31,35)(H,32,37)/t16-,19+,21-,23+/m0/s1
• InChIKey: NBHYPBDUODSQHJ-DTPUHQDNSA-N
• SMILES:
  CACTVS 3.385: C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C
  OpenEye OEToolkits 2.0.7: Cc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C
  CACTVS 3.385: C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C
  OpenEye OEToolkits 2.0.7: Cc1cc(ccc1C(C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C
• Formula: C28 H37 F N4 O4 S
• Name: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
• PDB chain: 8cqk Chain F Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cqk 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: 2.62 Å
• Binding residue (original residue number in PDB): N67 W88 Y98 P99 I109 H110 S111 Y112 H115 W117
• Binding residue (residue number reindexed from 1): N6 W27 Y37 P38 I48 H49 S50 Y51 H54 W56
• Annotation score: 1

External links

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