Structure of PDB 6t1n Chain A Binding Site BS01

Receptor Information
>6t1n Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVF
WLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYD
LFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM
Ligand information
Ligand IDM7Z
InChIInChI=1S/C20H21ClN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)
InChIKeyBKSMGCKPKGVUHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)Cl
CACTVS 3.385Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
FormulaC20 H21 Cl N4 O
Name4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
ChEMBLCHEMBL4290656
DrugBank
ZINC
PDB chain6t1n 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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PDB6t1n Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Resolution1.95 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)		F25 H53 S55 F56 P57 E72 S73 G74 Y75 A76 F78
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.46,Kd=3.5uM
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:6t1n, PDBe:6t1n, PDBj:6t1n
PDBsum6t1n
PubMed31857843
UniProtQ03111|ENL_HUMAN Protein ENL (Gene Name=MLLT1)

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