Structure of PDB 8e1o Chain B Binding Site BS01

Receptor Information

>8e1o Chain B (length=191) Species: 9606 (Homo sapiens)

GLGTARLQLVEFSAFVERHLFVHISQLESVDVRQIYDKFPEKKGGLRELY
DRGPPHAFFLVKFWADLNWGFYGVSSQYESLEHMTLTCSSKVCSFGKQVV
EKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLEN
FTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR

Ligand information

• Ligand ID: Y2S
• InChI: InChI=1S/C26H30F3N3O3/c1-30-24(33)13-18-4-3-5-19(12-18)15-32-25(34)22-14-20(23(35-2)16-31-22)9-6-17-7-10-21(11-8-17)26(27,28)29/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3,(H,30,33)(H,32,34)/b9-6+/t17-,21-
• InChIKey: YBEYBRFOUHYJAL-ZDXIVYMOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/C=C/C3CCC(CC3)C(F)(F)F
  CACTVS 3.385: CNC(=O)Cc1cccc(CNC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(F)F)c(OC)cn2)c1
  ACDLabs 12.01: C(NCc1cc(CC(NC)=O)ccc1)(=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)(F)F)OC
  OpenEye OEToolkits 2.0.7: CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)C=CC3CCC(CC3)C(F)(F)F
  CACTVS 3.385: CNC(=O)Cc1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F)(F)F)c(OC)cn2)c1
• Formula: C26 H30 F3 N3 O3
• Name: 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide
• PDB chain: 8e1o Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8e1o Targeting the Hippo pathway in cancers via ubiquitination dependent TEAD degradation
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): F233 A304 V329 K357 M379 C380 E381 L383 I408 Y426
• Binding residue (residue number reindexed from 1): F12 A65 V74 K102 M124 C125 E126 L128 I153 Y171
• Annotation score: 1

External links

• PDB: RCSB:8e1o, PDBe:8e1o, PDBj:8e1o
• PDBsum: 8e1o
• UniProt: Q15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)