Structure of PDB 7zjp Chain B Binding Site BS01
Receptor Information
>7zjp Chain B (length=213) Species:
9606
(Homo sapiens) [
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RSIGTTKLRLVEFSAFLEQQRDPDSYNKHLFVHIGHNHPLLESVDIRQIY
DKFPEKKGGLKELFGKGPQNAFFLVKFWADLNCNIQDDAGAFYGVTSQYE
SSENMTVTCSTKVCSFGKQVVEKVETEYARFENGRFVYRINRSPMCEYMI
NFIHKLKHLPEKYMMNSVLENFTILLVVTNRDTQETLLCMACVFEVSNSE
HGAQHHIYRLVKD
Ligand information
Ligand ID
JJU
InChI
InChI=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)
InChIKey
HUSMWXZHQVTDRU-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F)C(=O)O
CACTVS 3.385
Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O
Formula
C18 H12 F3 N3 O2
Name
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
ChEMBL
CHEMBL5170406
DrugBank
ZINC
PDB chain
7zjp Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
7zjp
Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
Resolution
2.19 Å
Binding residue
(original residue number in PDB)
F221 V240 F290 V308 K336 M358 C359 M362 I387 F407
Binding residue
(residue number reindexed from 1)
F13 V32 F77 V95 K123 M145 C146 M149 I174 F194
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:7zjp
,
PDBe:7zjp
,
PDBj:7zjp
PDBsum
7zjp
PubMed
35763499
UniProt
P28347
|TEAD1_HUMAN Transcriptional enhancer factor TEF-1 (Gene Name=TEAD1)
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