Structure of PDB 8puy Chain B Binding Site BS01

Receptor Information
>8puy Chain B (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQHCPPPLESVD
VRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGGFYGVSSQYES
LEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVN
FLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSER
GAQHHIYRLVR
Ligand information
Ligand IDF3Y
InChIInChI=1S/C20H26N2O2/c1-3-5-6-13-24-19-12-8-11-18(15-19)21-16-9-7-10-17(14-16)22-20(23)4-2/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,22,23)
InChIKeyQMKCCMACIHDBEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCOc1cccc(c1)Nc2cccc(c2)NC(=O)CC
CACTVS 3.385CCCCCOc1cccc(Nc2cccc(NC(=O)CC)c2)c1
FormulaC20 H26 N2 O2
Name~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8puy Chain B Residue 501 [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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PDB8puy Development of HC-258, a Covalent Acrylamide TEAD Inhibitor That Reduces Gene Expression and Cell Migration
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F233 S345 V355 C380 L383 F428
Binding residue
(residue number reindexed from 1)		F17 S110 V120 C145 L148 F193
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8puy, PDBe:8puy, PDBj:8puy
PDBsum8puy
PubMed38116405
UniProtQ15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)

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