Structure of PDB 6ht1 Chain A Binding Site BS01

Receptor Information
>6ht1 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 IDGQ5
InChIInChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1
InChIKeyQGNDVASWIHEXCL-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C
OpenEye OEToolkits 2.0.6CC1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C
CACTVS 3.385C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2
CACTVS 3.385C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2
FormulaC22 H24 N6 O
Name1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide
ChEMBLCHEMBL4552313
DrugBank
ZINC
PDB chain6ht1 Chain A Residue 210 [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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PDB6ht1 Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F28 H56 S58 F59 P60 E75 S76 G77 Y78 A79 G80
Binding residue
(residue number reindexed from 1)		F27 H55 S57 F58 P59 E74 S75 G76 Y77 A78 G79
Annotation score1
Binding affinityMOAD: Kd=0.077uM
PDBbind-CN: -logKd/Ki=7.11,Kd=0.077uM
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:6ht1, PDBe:6ht1, PDBj:6ht1
PDBsum6ht1
PubMed30288907
UniProtQ03111|ENL_HUMAN Protein ENL (Gene Name=MLLT1)

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