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Structure of PDB 6das Chain B Binding Site BS01

Receptor Information >6das 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 ID G2D InChI InChI=1S/C24H25N3O2/c1-15-5-6-18(13-22(15)29-2)24(28)26-20-10-9-16-7-8-17(12-19(16)20)21-14-27-11-3-4-23(27)25-21/h5-8,12-14,20H,3-4,9-11H2,1-2H3,(H,26,28)/t20-/m1/s1 InChIKey PHINNLAJTUGZSZ-HXUWFJFHSA-N SMILES Software SMILES CACTVS 3.385 COc1cc(ccc1C)C(=O)N[C@@H]2CCc3ccc(cc23)c4cn5CCCc5n4 OpenEye OEToolkits 2.0.6 Cc1ccc(cc1OC)C(=O)NC2CCc3c2cc(cc3)c4cn5c(n4)CCC5 ACDLabs 12.01 c5c(c(cc(C(NC4c3c(ccc(c2cn1c(CCC1)n2)c3)CC4)=O)c5)OC)C OpenEye OEToolkits 2.0.6 Cc1ccc(cc1OC)C(=O)N[C@@H]2CCc3c2cc(cc3)c4cn5c(n4)CCC5 CACTVS 3.385 COc1cc(ccc1C)C(=O)N[CH]2CCc3ccc(cc23)c4cn5CCCc5n4 Formula C24 H25 N3 O2 Name N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide ChEMBL DrugBank ZINC PDB chain 6das Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6das Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. Resolution 1.8 Å Binding residue (original residue number in PDB) S49 S91 F133 F149 P173 S175 Y191 F219 Y260 C261 F263 I305 Binding residue (residue number reindexed from 1) S19 S61 F103 F119 P143 S145 Y161 F189 Y230 C231 F233 I275 Annotation score 1 Binding affinity MOAD: Ki=8.37nM BindingDB: Ki=30.2nM

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

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