Structure of PDB 5qro Chain A Binding Site BS01

Receptor Information

>5qro Chain A (length=171) Species: 9606 (Homo sapiens)

ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSF
LLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAP
VSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGGPQRMITSHCFPET
QFIAVTAYQNEEITALKIKYN

Ligand information

• Ligand ID: NXJ
• InChI: InChI=1S/C12H16N2O/c1-12(2)7-10(12)11(15)14(3)9-5-4-6-13-8-9/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1
• InChIKey: TVMZQESCEGRMKC-SNVBAGLBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1(CC1C(=O)N(C)c2cccnc2)C
  ACDLabs 12.01: n2cccc(N(C)C(=O)C1C(C1)(C)C)c2
  CACTVS 3.385: CN(C(=O)[CH]1CC1(C)C)c2cccnc2
  CACTVS 3.385: CN(C(=O)[C@H]1CC1(C)C)c2cccnc2
  OpenEye OEToolkits 2.0.6: CC1(C[C@@H]1C(=O)N(C)c2cccnc2)C
• Formula: C12 H16 N2 O
• Name: (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide
• ZINC: ZINC000178912411
• PDB chain: 5qro Chain A Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qro PanDDA analysis group deposition
• Resolution: 1.61 Å
• Binding residue (original residue number in PDB): S89 I125
• Binding residue (residue number reindexed from 1): S49 I85
• Annotation score: 1

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

External links

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