Structure of PDB 6t1j Chain A Binding Site BS01

Receptor Information
>6t1j Chain A (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKV
VFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFT
YDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM
Ligand information
Ligand IDM7T
InChIInChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)
InChIKeyUTOUOHONUGPBCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4
CACTVS 3.385O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
FormulaC22 H28 N4 O2 S
Name~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
ChEMBLCHEMBL4588022
DrugBank
ZINCZINC000024831519
PDB chain6t1j Chain A Residue 208 [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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PDB6t1j Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		F28 H56 S58 F59 P60 G77 Y78
Binding residue
(residue number reindexed from 1)		F27 H55 S57 F58 P59 G76 Y77
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.74,Kd=18.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Biological Process
External links
PDB RCSB:6t1j, PDBe:6t1j, PDBj:6t1j
PDBsum6t1j
PubMed31857843
UniProtQ03111|ENL_HUMAN Protein ENL (Gene Name=MLLT1)

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