Structure of PDB 8p29 Chain A Binding Site BS01

Receptor Information
>8p29 Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGTARLQLVEFSAFVEPPQRHLFVHISQPLESVDVRQIYDKFPEKKGGL
RELYDRGPPHAFFLVKFWADLNWSGGFYGVSSQYESLEHMTLTCSSKVCS
FGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMM
NSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR
Ligand information
Ligand IDWJC
InChIInChI=1S/C21H19NO3/c1-15-10-11-20(19(12-15)21(23)24)22-17-8-5-9-18(13-17)25-14-16-6-3-2-4-7-16/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeyWDRAJWHANCQFDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(Nc2cccc(OCc3ccccc3)c2)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)O)Nc2cccc(c2)OCc3ccccc3
FormulaC21 H19 N O3
Name5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8p29 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8p29 Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		F233 V329 S345 V347 V355 K357 M379 C380 L383 F406 I408
Binding residue
(residue number reindexed from 1)		F12 V80 S96 V98 V106 K108 M130 C131 L134 F157 I159
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8p29, PDBe:8p29, PDBj:8p29
PDBsum8p29
PubMed37770003
UniProtQ15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)

[Back to BioLiP]