Structure of PDB 7t2j Chain A Binding Site BS01

Receptor Information
>7t2j Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGTARLQLVEFSAFVEPQRHLFVHISQPPLESVDVRQIYDKFPEKKGGL
RELYDRGPPHAFFLVKFWADLNWFYGVSSQYESLEHMTLTCSSKVCSFGK
QVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSV
LENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR
Ligand information
Ligand IDE8Y
InChIInChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2
InChIKeyYMCWQMXCTIOSFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N
FormulaC16 H12 F3 N3
Name4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7t2j Chain A 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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PDB7t2j Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F233 V252 V329 C380 L383 I408
Binding residue
(residue number reindexed from 1)		F12 V24 V77 C128 L131 I156
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7t2j, PDBe:7t2j, PDBj:7t2j
PDBsum7t2j
PubMed36562717
UniProtQ15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)

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