Structure of PDB 7zjp Chain A Binding Site BS01

Receptor Information
>7zjp Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRSIGTTKLRLVEFSAFLEQQRDPDSYNKHLFVHIGHANHSPLLESVDI
RQIYDKFPEKKGGLKELFGKGPQNAFFLVKFWADLNCNIQAGAFYGVTSQ
YESSENMTVTCSTKVCSFGKQVVEKVETEYARFENGRFVYRINRSPMCEY
MINFIHKLKHLPEKYMMNSVLENFTILLVVTNRDTQETLLCMACVFEVSN
SEHGAQHHIYRLVKD
Ligand information
Ligand IDJJU
InChIInChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)
InChIKeyHUSMWXZHQVTDRU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F)C(=O)O
CACTVS 3.385Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O
FormulaC18 H12 F3 N3 O2
Name2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
ChEMBLCHEMBL5170406
DrugBank
ZINC
PDB chain7zjp 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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PDB7zjp Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
Resolution2.19 Å
Binding residue
(original residue number in PDB)		F221 V240 F290 A292 V308 K336 M358 C359 M362 I366 I387 F407
Binding residue
(residue number reindexed from 1)		F15 V34 F81 A83 V97 K125 M147 C148 M151 I155 I176 F196
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7zjp, PDBe:7zjp, PDBj:7zjp
PDBsum7zjp
PubMed35763499
UniProtP28347|TEAD1_HUMAN Transcriptional enhancer factor TEF-1 (Gene Name=TEAD1)

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