Structure of PDB 8t5i Chain B Binding Site BS01

Receptor Information
>8t5i Chain B (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFE
KTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSN
YVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFN
RDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYIL
AATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSED
NLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLW
KSDC
Ligand information
Ligand IDZHF
InChIInChI=1S/C23H26N4O2S/c1-2-4-20(23(29)27-10-7-21-19(15-27)8-12-30-21)25-22(28)18-6-3-5-17(13-18)14-26-11-9-24-16-26/h3,5-6,8-9,11-13,16,20H,2,4,7,10,14-15H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyDUKKJDZKLSMCLK-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cccc(c3)Cn4ccnc4
CACTVS 3.385CCC[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N3CCc4sccc4C3
CACTVS 3.385CCC[CH](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N3CCc4sccc4C3
OpenEye OEToolkits 2.0.7CCC[C@@H](C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cccc(c3)Cn4ccnc4
ACDLabs 12.01CCCC(NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
FormulaC23 H26 N4 O2 S
NameN-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8t5i Chain B Residue 401 [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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PDB8t5i Crystal structure of human WDR5 in complex with MR4397
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S91 F133 S175 Y191 L234 K259 Y260 C261 F263 I305
Binding residue
(residue number reindexed from 1)		S61 F103 S145 Y161 L204 K229 Y230 C231 F233 I275
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0035064 methylated histone binding
GO:0042393 histone binding
GO:0042800 histone H3K4 methyltransferase activity
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0001501 skeletal system development
GO:0006094 gluconeogenesis
GO:0006325 chromatin organization
GO:0006355 regulation of DNA-templated transcription
GO:0006357 regulation of transcription by RNA polymerase II
GO:0045722 positive regulation of gluconeogenesis
GO:0045815 transcription initiation-coupled chromatin remodeling
GO:0045893 positive regulation of DNA-templated transcription
GO:0045995 regulation of embryonic development
GO:0051302 regulation of cell division
GO:0051726 regulation of cell cycle
GO:0090043 regulation of tubulin deacetylation
Cellular Component
GO:0000123 histone acetyltransferase complex
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0035097 histone methyltransferase complex
GO:0044545 NSL complex
GO:0044665 MLL1/2 complex
GO:0044666 MLL3/4 complex
GO:0048188 Set1C/COMPASS complex
GO:0071339 MLL1 complex
GO:0072686 mitotic spindle
GO:0140672 ATAC complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8t5i, PDBe:8t5i, PDBj:8t5i
PDBsum8t5i
PubMed
UniProtP61964|WDR5_HUMAN WD repeat-containing protein 5 (Gene Name=WDR5)

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