Structure of PDB 9eqj Chain F Binding Site BS01

Receptor Information
>9eqj Chain F (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIH
SYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKE
RCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQER
Ligand information
Ligand IDA1H6O
InChIInChI=1S/C37H52FN5O5S2/c1-24-31(49-23-40-24)28-10-8-25(9-11-28)19-39-33(45)30-18-29(44)21-43(30)34(46)32(41-35(47)37(38)12-13-37)36(2,3)50-22-27-6-4-26(5-7-27)20-42-14-16-48-17-15-42/h8-11,23,26-27,29-30,32,44H,4-7,12-22H2,1-3H3,(H,39,45)(H,41,47)/t26-,27+,29-,30+,32-/m1/s1
InChIKeyCLXVPFKDBLSVPK-WRZLIUBLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[CH](CC5)CN6CCOCC6)cc2
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)SC[C@H]5CC[C@H](CC5)CN6CCOCC6)cc2
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F)O
FormulaC37 H52 F N5 O5 S2
Name(2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[cis-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9eqj Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9eqj Stereochemical inversion at a 1,4-cyclohexyl PROTAC linker fine-tunes conformation and binding affinity.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		P86 W88 Y98 P99 I109 H110 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		P26 W28 Y38 P39 I49 H50 S51 Y52 H55 W57
Annotation score1
External links
PDB RCSB:9eqj, PDBe:9eqj, PDBj:9eqj
PDBsum9eqj
PubMed38942127
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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