Structure of PDB 6t1m Chain A Binding Site BS01

Receptor Information
>6t1m Chain A (length=142) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVV
FWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTY
DLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM
Ligand information
Ligand IDM8K
InChIInChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)
InChIKeyPYUJNKLBJTZGDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4
FormulaC21 H21 N5 O
Name4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
ChEMBLCHEMBL4287247
DrugBank
ZINC
PDB chain6t1m Chain A Residue 201 [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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PDB6t1m Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F28 H56 S58 F59 P60 E75 S76 G77 Y78 A79 F81
Binding residue
(residue number reindexed from 1)		F26 H54 S56 F57 P58 E73 S74 G75 Y76 A77 F79
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.21,Kd=6.1uM
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:6t1m, PDBe:6t1m, PDBj:6t1m
PDBsum6t1m
PubMed31857843
UniProtQ03111|ENL_HUMAN Protein ENL (Gene Name=MLLT1)

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