Structure of PDB 8caa Chain B Binding Site BS02

Receptor Information

>8caa Chain B (length=205) Species: 9606 (Homo sapiens)

RSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGQDPYLEAVDIRQIYD
KFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNSSFYGVSSQYESPENMI
ITCSTKVCSFGKQVVEKVETEYARYENGHYSYRIHRSPLCEYMINFIHKL
KHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASGAQHHIY
RLVKE

Ligand information

• Ligand ID: U3O
• InChI: InChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1
• InChIKey: NFVBERYRRKUMCL-MRVPVSSYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F
  CACTVS 3.385: C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
  CACTVS 3.385: C[C@@H](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
  OpenEye OEToolkits 2.0.7: C[C@H](C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F
• Formula: C16 H11 Cl2 F3 O3 S
• Name: (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
• PDB chain: 8caa Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8caa Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors.
• Resolution: 1.999 Å
• Binding residue (original residue number in PDB): F229 A231 F247 K344 M370 F373 I374 L377 I395 Y413 F415
• Binding residue (residue number reindexed from 1): F13 A15 F31 K117 M143 F146 I147 L150 I168 Y186 F188
• Annotation score: 1

External links

• PDB: RCSB:8caa, PDBe:8caa, PDBj:8caa
• PDBsum: 8caa
• PubMed: 36988034
• UniProt: Q15561|TEAD4_HUMAN Transcriptional enhancer factor TEF-3 (Gene Name=TEAD4)