Structure of PDB 8fmu Chain B Binding Site BS01

Receptor Information
>8fmu Chain B (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSF
LLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAP
VSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGDPQRMITSHCFPET
QFIAVTAYQNEEITALKIKYNPFA
Ligand information
Ligand IDY3T
InChIInChI=1S/C20H23ClFN3O3/c1-25(2)10-4-5-19(26)24-17-11-13(6-9-18(17)28-3)20(27)23-14-7-8-16(22)15(21)12-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyVFCRGORDSAIMRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c2)cc1Cl
OpenEye OEToolkits 2.0.7CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)Nc2ccc(c(c2)Cl)F
CACTVS 3.385COc1ccc(cc1NC(=O)CCCN(C)C)C(=O)Nc2ccc(F)c(Cl)c2
FormulaC20 H23 Cl F N3 O3
NameN-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
ChEMBL
DrugBank
ZINC
PDB chain8fmu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fmu Discovery and Development of the First Selective Brachyury Degrader
Resolution2.03 Å
Binding residue
(original residue number in PDB)		I125 V173 M181
Binding residue
(residue number reindexed from 1)		I85 V133 M141
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000978 RNA polymerase II cis-regulatory region sequence-specific DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8fmu, PDBe:8fmu, PDBj:8fmu
PDBsum8fmu
PubMed38348945
UniProtO15178|TBXT_HUMAN T-box transcription factor T (Gene Name=TBXT)

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