Structure of PDB 8dkb Chain H Binding Site BS01

Receptor Information
>8dkb Chain H (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVKPIVYGNVARYFGKKREEDGHTHQWTVYVKPYRNEDMSAYVKKIQFKL
HESYGNPLRVVTKPPYEITETGWGEFEIIIKIFFIDPNERPVTLYHLLKL
FQSDTNAMLGKKTVVSEFYDEMIFQD
Ligand information
Ligand IDSJI
InChIInChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
InChIKeyWGCGFOZDARLLJO-UWJYYQICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc2c(c1)nc(n2[C@H]3CCN(C[C@@H]3C)CC4(CCCCC4)O)C
CACTVS 3.385CCNC(=O)c1ccc2n([C@H]3CCN(C[C@@H]3C)CC4(O)CCCCC4)c(C)nc2c1
ACDLabs 12.01CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)CC3C)c2cc1
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc2c(c1)nc(n2C3CCN(CC3C)CC4(CCCCC4)O)C
CACTVS 3.385CCNC(=O)c1ccc2n([CH]3CCN(C[CH]3C)CC4(O)CCCCC4)c(C)nc2c1
FormulaC24 H36 N4 O2
NameN-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8dkb Chain H Residue 4000 [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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PDB8dkb Discovery of High-Affinity Small-Molecule Binders of the Epigenetic Reader YEATS4.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		H71 S73 Y74 G92 W93 G94 E95 F96 L117
Binding residue
(residue number reindexed from 1)		H51 S53 Y54 G72 W73 G74 E75 F76 L97
Annotation score1
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:8dkb, PDBe:8dkb, PDBj:8dkb
PDBsum8dkb
PubMed36562986
UniProtO95619|YETS4_HUMAN YEATS domain-containing protein 4 (Gene Name=YEATS4)

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