Structure of PDB 5qrl Chain A Binding Site BS01

Receptor Information

>5qrl Chain A (length=171) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSF
LLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAP
VSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGGPQRMITSHCFPET
QFIAVTAYQNEEITALKIKYN

Ligand information

Ligand ID

NWY

InChI

InChI=1S/C12H16N2O/c1-9-5-6-10(7-13-9)8-14-12(15)11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H,14,15)

InChIKey

SQKAEGRLXBUQKF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cn1)CNC(=O)C2CCC2
CACTVS 3.385	Cc1ccc(CNC(=O)C2CCC2)cn1
ACDLabs 12.01	n2c(C)ccc(CNC(=O)C1CCC1)c2

Formula

C12 H16 N2 O

Name

N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide

PDB chain

5qrl Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5qrl PanDDA analysis group deposition
Resolution	1.76 Å
Binding residue (original residue number in PDB)	S89 I125 S129
Binding residue (residue number reindexed from 1)	S49 I85 S89
Annotation score	1

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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Cellular Component

External links

PDB	RCSB:5qrl, PDBe:5qrl, PDBj:5qrl
PDBsum	5qrl
PubMed
UniProt	O15178\|TBXT_HUMAN T-box transcription factor T (Gene Name=TBXT)

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