Structure of PDB 6uyb Chain B Binding Site BS01

Receptor Information

>6uyb Chain B (length=210) Species: 9606 (Homo sapiens)

AWQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQGAPPLESVDV
RQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGGFYGVSSQYESL
EHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNF
LHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERG
AQHHIYRLVR

Ligand information

• Ligand ID: QSJ
• InChI: InChI=1S/C20H20ClNO4/c1-12-9-16(22-11-17(23)18(24)20(22)25)10-14(19(12)26-2)6-3-13-4-7-15(21)8-5-13/h3-10,17-18,23-24H,11H2,1-2H3/b6-3+/t17-,18-/m1/s1
• InChIKey: HMEZTOZNZTWJET-YNDRMARASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1OC)C=Cc2ccc(cc2)Cl)N3CC(C(C3=O)O)O
  ACDLabs 12.01: c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H]=[C@H]c3ccc(cc3)Cl)OC)C
  CACTVS 3.385: COc1c(C)cc(cc1/C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C3=O
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1OC)/C=C/c2ccc(cc2)Cl)N3C[C@H]([C@H](C3=O)O)O
  CACTVS 3.385: COc1c(C)cc(cc1C=Cc2ccc(Cl)cc2)N3C[CH](O)[CH](O)C3=O
• Formula: C20 H20 Cl N O4
• Name: (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
• PDB chain: 6uyb Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6uyb Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling.
• Resolution: 1.543 Å
• Binding residue (original residue number in PDB): F233 F251 V329 K357 P378 C380 L383 L387 I408 Q410 Y426 F428
• Binding residue (residue number reindexed from 1): F17 F35 V93 K121 P142 C144 L147 L151 I172 Q174 Y190 F192
• Annotation score: 1
• Binding affinity: MOAD: Kd=6.2uM

External links

• PDB: RCSB:6uyb, PDBe:6uyb, PDBj:6uyb
• PDBsum: 6uyb
• PubMed: 32579935
• UniProt: Q15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)